Crystallography Open Database

Information card for entry 7043277

Preview

Coordinates	7043277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H33 Fe N2 P
Calculated formula	C20 H33 Fe N2 P
SMILES	[Fe]12345678([N]9[N]1=[C]4(P2[C]3=9C(C)(C)C)C(C)(C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	1,2-Diaza-4-phosphaferrocenes: Synthesis, Structural Characterization, 57Fe Mössbauer Spectrum Analysis, and DFT Calculation
Authors of publication	Zheng, Wenjun; Duan, Lian; Zhang, Xiang
Journal of publication	Dalton Trans.
Year of publication	2017
a	19.2288 ± 0.0007 Å
b	8.6506 ± 0.0003 Å
c	26.1206 ± 0.0009 Å
α	90°
β	100.554 ± 0.003°
γ	90°
Cell volume	4271.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
197675 (current)	2017-06-09	cif/ Adding structures of 7043277, 7043278 via cif-deposit CGI script.	7043277.cif