Crystallography Open Database

Information card for entry 2107537

Preview

Coordinates	2107537.cif
Original IUCr paper	HTML

Structure parameters

Common name	Vat Red 14
Formula	C26 H12 N4 O2
Calculated formula	C26 H12 N4 O2
Title of publication	Local structure in the disordered solid solution of <i>cis</i>- and <i>trans</i>-perinones
Authors of publication	Teteruk, Jaroslav L.; Glinnemann, Jürgen; Heyse, Winfried; Johansson, Kristoffer E.; van de Streek, Jacco; Schmidt, Martin U.
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	3
Pages of publication	416 - 433
a	11.798 ± 0.0016 Å
b	4.8049 ± 0.0006 Å
c	16.239 ± 0.002 Å
α	90°
β	99.021 ± 0.002°
γ	90°
Cell volume	909.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1361
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
183116 (current)	2016-05-28	cif/ hkl/ Adding structures of 2107535, 2107536, 2107537 via cif-deposit CGI script.	2107537.cif