Crystallography Open Database

Information card for entry 7226701

Preview

Coordinates	7226701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H15 N4 O
Calculated formula	C22 H15 N4 O
SMILES	O=C1N([N]C(=NN1c1ccccc1)c1ccc(cc1)C#C)c1ccccc1
Title of publication	Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies.
Authors of publication	Dresselhaus, Thomas; Eusterwiemann, Steffen; Matuschek, David R.; Daniliuc, Constantin G.; Janka, Oliver; Pöttgen, Rainer; Studer, Armido; Neugebauer, Johannes
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	40
Pages of publication	28262 - 28273
a	10.513 ± 0.001 Å
b	18.2406 ± 0.0006 Å
c	10.6648 ± 0.0006 Å
α	90°
β	119.261 ± 0.004°
γ	90°
Cell volume	1784.2 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0681
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188318 (current)	2016-11-08	cif/ Updating files of 7226699, 7226700, 7226701 Original log message: Adding full bibliography for 7226699--7226701.cif.	7226701.cif
186896	2016-10-04	cif/ Adding structures of 7226699, 7226700, 7226701 via cif-deposit CGI script.	7226701.cif