Crystallography Open Database

Information card for entry 4021374

Preview

Coordinates	4021374.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C49 H37 N3 O
Calculated formula	C49 H37 N3 O
SMILES	o1c(nnc1c1ccc(cc1)C(C)(C)C)c1ccc2c3c(C4(c2c1)c1ccccc1c1c4cc(N(c2ccccc2)c2ccccc2)cc1)cccc3
Title of publication	Synthesis, Structures, and Photoinduced Electron Transfer Reaction in the 9,9'-Spirobifluorene-Bridged Bipolar Systems
Authors of publication	Ken-Tsung Wong; Sung-Yu Ku; Yi-Ming Cheng; Xiauo-Yun Lin; Ying-Yueh Hung; Shih-Chieh Pu; Pi-Tai Chou; Gene-Hsiang Lee; Shie-Ming Peng
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	456 - 465
a	8.7605 ± 0.0006 Å
b	20.4423 ± 0.0013 Å
c	21.1253 ± 0.0014 Å
α	90°
β	91.634 ± 0.002°
γ	90°
Cell volume	3781.7 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1867
Residual factor for significantly intense reflections	0.1262
Weighted residual factors for significantly intense reflections	0.3143
Weighted residual factors for all reflections included in the refinement	0.3473
Goodness-of-fit parameter for all reflections included in the refinement	1.183
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4021374.cif
178391	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/13.	4021374.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4021374.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021374.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021374.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4021374.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4021374.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4021374.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4021374.cif