Crystallography Open Database

Information card for entry 4302843

Preview

Coordinates	4302843.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C48 H46 B2 N2 O4
Calculated formula	C48 H46 B2 N2 O4
SMILES	[B]1(Oc2c(c3cccc[n]13)cc1c(c3cccc[n]3[B](c3ccccc3)(O1)c1ccccc1)c2)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
Title of publication	Luminescent Boron-Contained Ladder-Type π-Conjugated Compounds
Authors of publication	Zuolun Zhang; Hai Bi; Yu Zhang; Dandan Yao; Hongze Gao; Yan Fan; Hongyu Zhang; Yue Wang; Yanping Wang; Zhenyu Chen; Dongge Ma
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	7230 - 7236
a	8.2475 ± 0.0016 Å
b	10.362 ± 0.002 Å
c	13.198 ± 0.003 Å
α	81.85 ± 0.03°
β	80.81 ± 0.03°
γ	82.81 ± 0.03°
Cell volume	1096.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.4108
Residual factor for significantly intense reflections	0.2152
Weighted residual factors for significantly intense reflections	0.4491
Weighted residual factors for all reflections included in the refinement	0.5542
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4302843.cif
179066	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/28.	4302843.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 {}'	4302843.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302843.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302843.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	4302843.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4302843.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.	4302843.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302843.cif