Crystallography Open Database

Information card for entry 7038855

Preview

Coordinates	7038855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 N3 O
Calculated formula	C12 H9 N3 O
SMILES	n1(=O)ccc(C(=N#N)c2ccccc2)cc1
Title of publication	3- and 4-(α-diazobenzyl)pyridine-N-oxides as photoresponsive magnetic couplers for 2p-4f heterospin systems: formation of carbene-Tb(III) and carbene-Dy(III) single-molecule magnets.
Authors of publication	Murashima, Kensuke; Karasawa, Satoru; Yoza, Kenji; Inagaki, Yuji; Koga, Noboru
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	16
Pages of publication	7067 - 7077
a	9.582 ± 0.004 Å
b	11.591 ± 0.005 Å
c	9.149 ± 0.004 Å
α	90°
β	100.212 ± 0.005°
γ	90°
Cell volume	1000 ± 0.7 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0527
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182720 (current)	2016-05-06	cif/ Updating files of 7038855, 7038856, 7038857, 7038858, 7038859 Original log message: Adding full bibliography for 7038855--7038859.cif.	7038855.cif
179290	2016-03-23	cif/ Adding structures of 7038855, 7038856, 7038857, 7038858, 7038859 via cif-deposit CGI script.	7038855.cif