Crystallography Open Database

Information card for entry 7014907

Preview

Coordinates	7014907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 B2 N2 S2
Calculated formula	C52 H52 B2 N2 S2
SMILES	[B]1(c2c(cc(cc2C)C)C)([n]2c3sc4c5ccccc5[B](c5c(cc(cc5C)C)C)([n]4c3sc2c2ccccc12)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Diboron-containing fluorophores with extended ladder-type π-conjugated skeletons.
Authors of publication	Li, Di; Zhang, Zuolun; Zhao, Shanshan; Wang, Yue; Zhang, Hongyu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	6
Pages of publication	1279 - 1285
a	9.0889 ± 0.0018 Å
b	14.676 ± 0.003 Å
c	16.295 ± 0.003 Å
α	90°
β	94.18 ± 0.03°
γ	90°
Cell volume	2167.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.2464
Residual factor for significantly intense reflections	0.1086
Weighted residual factors for significantly intense reflections	0.2
Weighted residual factors for all reflections included in the refinement	0.2605
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
179853 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/49.	7014907.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7014907.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014907.cif
14881	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7014907, 7014908 via cif-deposit CGI script.	7014907.cif