Crystallography Open Database

Information card for entry 4063611

Preview

Coordinates	4063611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H37 B N2
Calculated formula	C40 H37 B N2
SMILES	[B]1([n]2c(c3c1cccc3)ccc(c2)c1ccc(cc1)c1ncccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Impact of Cyclometalation and π-Conjugation on Photoisomerization of an N,C-Chelate Organoboron Compound
Authors of publication	Rao, Ying-Li; Wang, Suning
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	16
Pages of publication	4453
a	10.4288 ± 0.0008 Å
b	18.4944 ± 0.0014 Å
c	16.8395 ± 0.0013 Å
α	90°
β	106.385 ± 0.001°
γ	90°
Cell volume	3116 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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