Crystallography Open Database

Information card for entry 1529713

Preview

Coordinates	1529713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H35 B2 F4 N5
Calculated formula	C45 H35 B2 F4 N5
SMILES	F[B]1(F)[n]2c(cc(c2=Nc2n1c(c(c2c1ccc(cc1)C)C1=c2[n](ccc2)[B](F)(F)n2c1ccc2)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Directly Connected AzaBODIPY-BODIPY Dyad: Synthesis, Crystal Structure, and Ground- and Excited-State Interactions.
Authors of publication	Kumar, Sunit; Gobeze, Habtom B.; Chatterjee, Tamal; D'Souza, Francis; Ravikanth, Mangalampalli
Journal of publication	The journal of physical chemistry. A
Year of publication	2015
Journal volume	119
Journal issue	30
Pages of publication	8338 - 8348
a	16.679 ± 0.006 Å
b	11.552 ± 0.004 Å
c	19.833 ± 0.007 Å
α	90°
β	101.57 ± 0.005°
γ	90°
Cell volume	3744 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529713.cif
154295	2015-09-05	cif/ Adding structures of 1529713 via cif-deposit CGI script.	1529713.cif