Crystallography Open Database

Information card for entry 7023077

Preview

Coordinates	7023077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H7 N2 O1.5
Calculated formula	C5 H7 N2 O1.5
SMILES	c1(cccc(=O)[nH]1)N.O
Title of publication	Ferracyclic carbamoyl complexes related to the active site of [Fe]-hydrogenase.
Authors of publication	Turrell, Peter J.; Hill, Amanda D.; Ibrahim, Saad K.; Wright, Joseph A.; Pickett, Christopher J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	22
Pages of publication	8140 - 8146
a	4.8603 ± 0.0006 Å
b	9.3209 ± 0.0011 Å
c	13.5944 ± 0.0019 Å
α	97.673 ± 0.01°
β	91.575 ± 0.011°
γ	92.141 ± 0.01°
Cell volume	609.59 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1302
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation probe	x-ray
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7023077.cif
90423	2013-11-17	cif/ Adding structures of 7023072, 7023073, 7023074, 7023075, 7023076, 7023077, 7023078, 7023079 via cif-deposit CGI script.	7023077.cif