Crystallography Open Database

Information card for entry 4119425

4119424 << 4119425 >> 4119426

Preview

Coordinates	4119425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H30 B N S
Calculated formula	C31 H30 B N S
SMILES	N12B(Cc3c(c(cc(c3)C)C)c3c(C2Sc2c1cccc2)cccc3)c1c(cc(cc1C)C)C
Title of publication	Photo- and Thermal-Induced Multistructural Transformation of 2-Phenylazolyl Chelate Boron Compounds
Authors of publication	Ying-Li Rao; Hazem Amarne; Leanne D. Chen; Matthew L. Brown; Nicholas J. Mosey; Suning Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	3407 - 3410
a	8.6 ± 0.0012 Å
b	10.6067 ± 0.0015 Å
c	14.2 ± 0.002 Å
α	87.273 ± 0.002°
β	83.391 ± 0.002°
γ	75.733 ± 0.002°
Cell volume	1246.8 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0917
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178965 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/94.	4119425.cif
103578	2014-03-05	cif/ Adding structures of 4119425 via cif-deposit CGI script.	4119425.cif