Crystallography Open Database

Information card for entry 7703841

Preview

Coordinates	7703841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H9 N O
Calculated formula	C7 H9 N O
SMILES	Oc1c(N)cc(cc1)C
Title of publication	Phenoxazinone synthase-like catalytic activity of novel mono- and tetranuclear copper(ii) complexes with 2-benzylaminoethanol.
Authors of publication	Nesterova, Oksana V.; Bondarenko, Olena E.; Pombeiro, Armando J. L.; Nesterov, Dmytro S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	15
Pages of publication	4710 - 4724
a	7.5254 ± 0.0016 Å
b	7.7391 ± 0.0015 Å
c	22.763 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1325.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
251654 (current)	2020-05-05	cif/ Updating files of 7703840, 7703841, 7703842, 7703843 Original log message: Adding full bibliography for 7703840--7703843.cif.	7703841.cif
249691	2020-03-25	cif/ Adding structures of 7703840, 7703841, 7703842, 7703843 via cif-deposit CGI script.	7703841.cif