Crystallography Open Database

Information card for entry 7226379

Preview

Coordinates	7226379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Fe I2 N2 O3
Calculated formula	C30 H38 Fe I2 N2 O3
SMILES	I[Fe](I)(C#[O])(C#[O])(C#[O])=C1N(c2c(cccc2C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis, Structural Characterization, and Chemical Properties of Pentacoordinate Model Complexes for the Active Site of [Fe]-Hydrogenase
Authors of publication	Jiang, Shuang; Zhang, Tianyong; Zhang, Xia; Zhang, Guanghui; Hai, Li; Li, Bin
Journal of publication	RSC Adv.
Year of publication	2016
a	18.49 ± 0.004 Å
b	10.356 ± 0.002 Å
c	33.072 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	6333 ± 2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
186060 (current)	2016-08-27	cif/ Adding structures of 7226378, 7226379, 7226380, 7226381, 7226382, 7226383 via cif-deposit CGI script.	7226379.cif