Crystallography Open Database

Information card for entry 7708412

Preview

Coordinates	7708412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 Cl2 Fe N3 P Pt
Calculated formula	C29 H34 Cl2 Fe N3 P Pt
SMILES	[Pt]1(Cl)(Cl)[P]([c]23[cH]4[Fe]56789%102([cH]3[cH]5[cH]46)[c]2([cH]%10[cH]9[cH]8[cH]72)[N]1=C(NC(C)C)NC(C)C)(c1ccccc1)c1ccccc1
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	13.1436 ± 0.0004 Å
b	13.0775 ± 0.0004 Å
c	16.9749 ± 0.0004 Å
α	90°
β	98.675 ± 0.002°
γ	90°
Cell volume	2884.36 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0573
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7708412.cif