Crystallography Open Database

Information card for entry 7035509

Preview

Coordinates	7035509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N4
Calculated formula	C16 H12 N4
SMILES	c1(ccc[nH]1)c1c(c2ccc[nH]2)nc2ccccc2n1
Title of publication	Dipyrrolylquinoxaline difluoroborates with intense red solid-state fluorescence.
Authors of publication	Yu, Changjiang; Hao, Erhong; Li, Tingting; Wang, Jun; Sheng, Wanle; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	31
Pages of publication	13897 - 13905
a	6.8864 ± 0.0006 Å
b	19.4648 ± 0.0016 Å
c	9.6124 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1288.47 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
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.	7035509.cif
153171	2015-08-08	cif/ Updating files of 7035507, 7035508, 7035509, 7035510 Original log message: Adding full bibliography for 7035507--7035510.cif.	7035509.cif
139500	2015-06-23	cif/ Adding structures of 7035507, 7035508, 7035509, 7035510 via cif-deposit CGI script.	7035509.cif