Crystallography Open Database

Information card for entry 1506133

Preview

Coordinates	1506133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H58 B2 S2
Calculated formula	C51 H58 B2 S2
SMILES	s1c(cc(c1C)C1=C(c2cc(sc2C)B(c2c(cc(C)cc2C)C)c2c(cc(cc2C)C)C)CCC1)B(c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C
Title of publication	Modulation of the photochromic property in an organoboron-based diarylethene by a fluoride ion.
Authors of publication	Zhou, Zhiguo; Xiao, Shuzhang; Xu, Jia; Liu, Zhiqiang; Shi, Mei; Li, Fuyou; Yi, Tao; Huang, Chunhui
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	18
Pages of publication	3911 - 3914
a	14.231 ± 0.003 Å
b	11.851 ± 0.002 Å
c	27.763 ± 0.006 Å
α	90°
β	90.34 ± 0.03°
γ	90°
Cell volume	4682.2 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506133.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506133.cif
48024	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506133 via cif-deposit CGI script.	1506133.cif