Crystallography Open Database

Information card for entry 1519387

1519386 << 1519387 >> 1519388

Preview

Coordinates	1519387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H57 Cl5 Fe Mo N P2
Calculated formula	C40 H57 Cl5 Fe Mo N P2
SMILES	[Mo]12(Cl)(Cl)(Cl)[P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(cc(c3)c2ccc(cc2)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)C[P]1(C(C)(C)C)C(C)(C)C.ClCCl
Title of publication	Nitrogen fixation catalyzed by ferrocene-substituted dinitrogen-bridged dimolybdenum‒dinitrogen complexes: unique behavior of ferrocene moiety as redox active site
Authors of publication	Kuriyama, Shogo; Arashiba, Kazuya; Nakajima, Kazunari; Tanaka, Hiromasa; Yoshizawa, Kazunari; Nishibayashi, Yoshiaki
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	7
Pages of publication	3940
a	18.9384 ± 0.0012 Å
b	19.521 ± 0.0011 Å
c	13.7984 ± 0.0008 Å
α	90°
β	120.86 ± 0.0011°
γ	90°
Cell volume	4379 ± 0.5 Å³
Cell temperature	198 K
Ambient diffraction temperature	198 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
143327 (current)	2015-07-10	cif/ Updating files of 1519383, 1519384, 1519385, 1519386, 1519387 Original log message: Adding full bibliography for 1519383--1519387.cif.	1519387.cif
135787	2015-05-09	cif/ Adding structures of 1519383, 1519384, 1519385, 1519386, 1519387 via cif-deposit CGI script.	1519387.cif