Crystallography Open Database

Information card for entry 1513502

Preview

Coordinates	1513502.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	azaBDTP5d
Formula	C72 H78 B F2 N3 S2
Calculated formula	C72 H78 B F2 N3 S2
SMILES	CC(c1ccc(cc1)C1=c2sc(c(c2=[N]2C1=Nc1c(c3ccc(cc3)C(C)(C)C)c3c(n1[B]2(F)F)c(c(s3)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C
Title of publication	β-Thiophene-Fused BF2-Azadipyrromethenes as Near-Infrared Dyes.
Authors of publication	Wu, Yayang; Cheng, Chi; Jiao, Lijuan; Yu, Changjiang; Wang, Sufan; Wei, Yun; Mu, Xiaolong; Hao, Erhong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	748 - 751
a	11.9539 ± 0.001 Å
b	16.0342 ± 0.0013 Å
c	19.7306 ± 0.0016 Å
α	101.279 ± 0.001°
β	107.357 ± 0.001°
γ	93.043 ± 0.001°
Cell volume	3514.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1353
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.234
Weighted residual factors for all reflections included in the refinement	0.2668
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1513502.cif
104654	2014-03-11	cif/ Adding structures of 1513499, 1513500, 1513501, 1513502 via cif-deposit CGI script.	1513502.cif