Crystallography Open Database

Information card for entry 1513500

Preview

Coordinates	1513500.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrrole3c
Formula	C30 H27 N O5 S
Calculated formula	C30 H27 N O5 S
SMILES	c1(c(c2c(c(c(c3ccc(cc3)OC)s2)c2ccc(cc2)OC)[nH]1)c1ccc(cc1)OC)C(=O)OCC
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	8.9414 ± 0.001 Å
b	28.522 ± 0.003 Å
c	23.2853 ± 0.0019 Å
α	90°
β	110.371 ± 0.003°
γ	90°
Cell volume	5567 ± 1 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	0.0819
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1513500.cif
104654	2014-03-11	cif/ Adding structures of 1513499, 1513500, 1513501, 1513502 via cif-deposit CGI script.	1513500.cif