Crystallography Open Database

Information card for entry 7226009

Preview

Coordinates	7226009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 B Cl2 N5 O2 Zn
Calculated formula	C56 H48 B Cl2 N5 O2 Zn
SMILES	[Zn]123([n]4ccccc4C[N]2(Cc2cccc[n]12)Cc1cccc[n]31)OC(=O)Cc1c(Nc2c(Cl)cccc2Cl)cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Bisanthra-thianthrene: synthesis, structure and oxidation properties
Authors of publication	Yamada, Hiroko; Yamashita, Masataka; Hayashi, Hironobu; Suzuki, Mitsuharu; Kuzuhara, Daiki; Yuasa, Junpei; Kawai, Tsuyoshi; Aratani, Naoki
Journal of publication	RSC Adv.
Year of publication	2016
a	12.4405 ± 0.0007 Å
b	9.4399 ± 0.0005 Å
c	40.733 ± 0.002 Å
α	90°
β	93.801 ± 0.001°
γ	90°
Cell volume	4773 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	0.888
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
184611 (current)	2016-07-22	cif/ Adding structures of 7226008, 7226009 via cif-deposit CGI script.	7226009.cif