Crystallography Open Database

Information card for entry 7036750

Preview

Coordinates	7036750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Co N10 O4
Calculated formula	C20 H12 Co N10 O4
SMILES	[Co]1234(N(C(=O)c5[n]1ccnc5)C(=O)c1[n]4ccnc1)N(C(=O)c1cncc[n]31)C(=O)c1cncc[n]21
Title of publication	Pressure induced separation of phase-transition-triggered-abrupt vs. gradual components of spin crossover.
Authors of publication	Miller, Reece G.; Narayanaswamy, Suresh; Clark, Simon M.; Dera, Przemslaw; Jameson, Geoffrey B.; Tallon, Jeffery L.; Brooker, Sally
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	48
Pages of publication	20843 - 20849
a	8.556 ± 0.005 Å
b	26.63 ± 0.014 Å
c	8.13 ± 0.005 Å
α	90°
β	90.8 ± 0.03°
γ	90°
Cell volume	1852.2 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1043
Residual factor for significantly intense reflections	0.1031
Weighted residual factors for significantly intense reflections	0.2863
Weighted residual factors for all reflections included in the refinement	0.287
Goodness-of-fit parameter for all reflections included in the refinement	1.378
Diffraction radiation wavelength	0.4133 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171147 (current)	2015-12-09	cif/ Updating files of 7036749, 7036750, 7036751 Original log message: Adding full bibliography for 7036749--7036751.cif.	7036750.cif
159536	2015-10-02	cif/ Adding structures of 7036749, 7036750, 7036751 via cif-deposit CGI script.	7036750.cif