Crystallography Open Database

Information card for entry 7023078

Preview

Coordinates	7023078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 Br Fe N4 O3 P
Calculated formula	C13 H18 Br Fe N4 O3 P
SMILES	c1(cccc2[n]1[Fe](C(=O)N2)(C#[O])(C#[O])([P](C)(C)C)Br)N.CC#N
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	9.8203 ± 0.0017 Å
b	12.719 ± 0.002 Å
c	15.139 ± 0.002 Å
α	90°
β	91.83 ± 0.014°
γ	90°
Cell volume	1890 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	7
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	0.1181
Residual factor for significantly intense reflections	0.091
Weighted residual factors for significantly intense reflections	0.268
Weighted residual factors for all reflections included in the refinement	0.2767
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179935 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/30.	7023078.cif
90423	2013-11-17	cif/ Adding structures of 7023072, 7023073, 7023074, 7023075, 7023076, 7023077, 7023078, 7023079 via cif-deposit CGI script.	7023078.cif