Crystallography Open Database

Information card for entry 7023076

Preview

Coordinates	7023076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H43 Br Fe N2 O3 P2
Calculated formula	C47 H43 Br Fe N2 O3 P2
SMILES	c1cccc2[n]1[Fe](C(=O)N2)(C#[O])(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCO1
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	11.061 ± 0.005 Å
b	12.238 ± 0.005 Å
c	15.979 ± 0.005 Å
α	69.894 ± 0.005°
β	86.657 ± 0.005°
γ	77.321 ± 0.005°
Cell volume	1981.3 ± 1.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.151
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.1522
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	7023076.cif
90423	2013-11-17	cif/ Adding structures of 7023072, 7023073, 7023074, 7023075, 7023076, 7023077, 7023078, 7023079 via cif-deposit CGI script.	7023076.cif