Crystallography Open Database

Information card for entry 7154989

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Structure parameters

Formula	C21 H20 B N
Calculated formula	C21 H20 B N
SMILES	c12NB(C=Cc2cc2c(c1)cccc2)c1c(cc(cc1C)C)C
Title of publication	Innocent BN bond substitution in anthracene derivatives.
Authors of publication	van de Wouw, H. L.; Lee, J. Y.; Siegler, M. A.; Klausen, R. S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	12
Pages of publication	3256 - 3263
a	7.44538 ± 0.00009 Å
b	7.11221 ± 0.00008 Å
c	15.95865 ± 0.00019 Å
α	90°
β	94.8062 ± 0.0011°
γ	90°
Cell volume	842.089 ± 0.017 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154989.cif
181782	2016-04-05	cif/ Updating files of 7154985, 7154986, 7154987, 7154988, 7154989, 7154990 Original log message: Adding full bibliography for 7154985--7154990.cif.	7154989.cif
176855	2016-02-24	cif/ Adding structures of 7154985, 7154986, 7154987, 7154988, 7154989, 7154990 via cif-deposit CGI script.	7154989.cif