Crystallography Open Database

Information card for entry 7220708

7220707 << 7220708 >> 7220709

Preview

Coordinates	7220708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 Br N2
Calculated formula	C20 H13 Br N2
SMILES	C1(c2c(cc3c(cccc3)n2)c2c(C1)cc1ccccc1n2)Br
Title of publication	Iron/acetic acid mediated synthesis of 6,7-dihydrodibenzo [b,j] [1,7] phenanthroline derivatives via intramolecular reductive cylization
Authors of publication	Yao, Ching-Fa; R. R, Rajawinslin.; Ichake, Sachin S.; Kavala, Veerababurao; Gawande, Sachin D.; Huang, Yi-Hsiang; Kuo, Chun-Wei
Journal of publication	RSC Adv.
Year of publication	2015
a	6.4502 ± 0.0005 Å
b	10.8097 ± 0.0008 Å
c	22.0781 ± 0.0017 Å
α	90°
β	95.457 ± 0.004°
γ	90°
Cell volume	1532.4 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7220708.cif
138984	2015-06-09	cif/ Adding structures of 7220707, 7220708 via cif-deposit CGI script.	7220708.cif