Crystallography Open Database

Information card for entry 7216695

Preview

Coordinates	7216695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 B F2 N3 O
Calculated formula	C30 H26 B F2 N3 O
SMILES	c1cccc2c(c(ccc12)O)/C=N/c1ccc(cc1)C1=c2c(C)cc(C)[n]2[B](n2c(C)cc(C)c12)(F)F
Title of publication	Experimental and theoretical study of enol-keto prototropic tautomerism and photophysics of azomethine-BODIPY dyads.
Authors of publication	Pan, Zhong-Hua; Zhou, Jing-Wei; Luo, Geng-Geng
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	30
Pages of publication	16290 - 16301
a	9.2908 ± 0.0007 Å
b	10.8702 ± 0.0008 Å
c	13.9066 ± 0.0012 Å
α	102.09 ± 0.007°
β	94.075 ± 0.007°
γ	114.538 ± 0.007°
Cell volume	1229.41 ± 0.19 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	0.0556
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180497 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66.	7216695.cif
121774	2014-08-08	cif/ Updating files of 7216694, 7216695 Original log message: Adding full bibliography for 7216694--7216695.cif.	7216695.cif
117874	2014-06-18	cif/ Adding structures of 7216694, 7216695 via cif-deposit CGI script.	7216695.cif