Crystallography Open Database

Information card for entry 7037336

Preview

Coordinates	7037336.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(4-Me-NCOC6H3)2CH2
Chemical name	bis-(4-methylbenzoxazol-2-yl)-methane
Formula	C17 H14 N2 O2
Calculated formula	C17 H14 N2 O2
SMILES	C(c1oc2cccc(c2n1)C)c1oc2cccc(c2n1)C
Title of publication	Group 13 metal complexes containing the bis-(4-methylbenzoxazol-2-yl)-methanide ligand.
Authors of publication	Dauer, David-R; Flügge, Melchior; Herbst-Irmer, Regine; Stalke, Dietmar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	14
Pages of publication	6149 - 6158
a	4.741 ± 0.002 Å
b	11.471 ± 0.003 Å
c	13.084 ± 0.003 Å
α	79.15 ± 0.02°
β	85.84 ± 0.02°
γ	78.19 ± 0.02°
Cell volume	683.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
181744 (current)	2016-04-05	cif/ Updating files of 7037336, 7037337, 7037338, 7037339, 7037340, 7037341, 7037342, 7037343 Original log message: Adding full bibliography for 7037336--7037343.cif.	7037336.cif
170427	2015-11-20	cif/ Adding structures of 7037336, 7037337, 7037338, 7037339, 7037340, 7037341, 7037342, 7037343 via cif-deposit CGI script.	7037336.cif