Crystallography Open Database

Information card for entry 1513501

Preview

Coordinates	1513501.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	azaBDTP5c
Formula	C54 H42 B F2 N3 O6 S2
Calculated formula	C54 H42 B F2 N3 O6 S2
SMILES	B1(F)(F)[n]2c(c(c3c2c(c(c2ccc(cc2)OC)s3)c2ccc(cc2)OC)c2ccc(cc2)OC)=Nc2c(c3c(c(c(c4ccc(cc4)OC)s3)c3ccc(cc3)OC)n12)c1ccc(cc1)OC
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	13.4459 ± 0.0012 Å
b	17.5551 ± 0.0016 Å
c	20.9947 ± 0.0019 Å
α	92.009 ± 0.001°
β	93.81 ± 0.002°
γ	111.496 ± 0.001°
Cell volume	4591.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1572
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1513501.cif
104654	2014-03-11	cif/ Adding structures of 1513499, 1513500, 1513501, 1513502 via cif-deposit CGI script.	1513501.cif