Crystallography Open Database

Information card for entry 7203011

7203010 << 7203011 >> 7203012

Preview

Coordinates	7203011.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C26 H22 B N O3
Calculated formula	C26 H22 B N O3
SMILES	[B]12(Oc3ccc(cc3c3[n]2c(ccc3)c2cc(ccc2O1)C)C)c1ccc(OC)cc1
Title of publication	Polymorphs and a pseudo-polymorphs based on a luminescent boron-containing compound: structural diversity arising from conformational isomers and noncovalent interactions
Authors of publication	Zhang, Hongyu; Zhang, Zuolun; Zhang, Jingying; Ye, Kaiqi; Gao, Hongze; Wang, Yue
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	10
Pages of publication	951
a	13.1 ± 0.003 Å
b	8.6206 ± 0.0017 Å
c	18.923 ± 0.004 Å
α	90°
β	106.7 ± 0.03°
γ	90°
Cell volume	2046.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1195
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	0.812
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7203011.cif
180361	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/30.	7203011.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7203011.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203011.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203011.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	7203011.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7203011.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.	7203011.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7203011.cif