Crystallography Open Database

Information card for entry 4064065

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Structure parameters

Formula	C37 H35 B N2
Calculated formula	C37 H35 B N2
SMILES	[n]12ccccc1c1n(c3c(c1[B]2(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)cccc3)c1ccccc1
Title of publication	Photoisomerization of 1-Phenyl-2-(pyridin-2-yl)indole BMes2: The Dark Isomer
Authors of publication	Amarne, Hazem; Baik, Chul; Wang, Rui-Yao; Wang, Suning
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	4
Pages of publication	665
a	7.8712 ± 0.0006 Å
b	21.2798 ± 0.0014 Å
c	34.785 ± 0.003 Å
α	90°
β	94.42 ± 0.005°
γ	90°
Cell volume	5809.1 ± 0.8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2804
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.2122
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4064065.cif
178502	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40.	4064065.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064065.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064065.cif
32772	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064065 via cif-deposit CGI script.	4064065.cif