Crystallography Open Database

Information card for entry 7708414

Preview

Coordinates	7708414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 Fe N3 O P
Calculated formula	C29 H34 Fe N3 O P
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)P(=O)(c1ccccc1)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)N=C(NC(C)C)NC(C)C
Title of publication	The protonation state governs the coordination of phosphinoferrocene guanidines
Authors of publication	Ondrej, Barta; Cisarova, Ivana; Štěpnička, Petr
Journal of publication	Dalton Transactions
Year of publication	2021
a	11.2137 ± 0.0006 Å
b	18.8589 ± 0.0011 Å
c	13.3837 ± 0.0007 Å
α	90°
β	113.5 ± 0.002°
γ	90°
Cell volume	2595.6 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
269300 (current)	2021-09-25	cif/ Adding structures of 7708412, 7708413, 7708414, 7708415, 7708416, 7708417, 7708418, 7708419, 7708420, 7708421, 7708422, 7708423, 7708424, 7708425, 7708426 via cif-deposit CGI script.	7708414.cif