Crystallography Open Database

Information card for entry 2311437

Preview

Coordinates	2311437.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	{[1'-(Diphenylphosphino)ferrocenyl]methyl}dimethylammonium chloride monohydrate
Formula	C25 H29 Cl Fe N O P
Calculated formula	C25 H29 Cl Fe N O P
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH+](C)C)[c]1([cH]5[cH]6[cH]7[cH]81)P(c1ccccc1)c1ccccc1.[Cl-].O
Title of publication	Crystal structure of {[1'-(di-phenyl-phosphino)ferrocen-yl]meth-yl}di-methyl-ammonium chloride monohydrate.
Authors of publication	Zábranský, Martin; Štěpnička, Petr
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1539 - 1541
a	7.9888 ± 0.0003 Å
b	12.7596 ± 0.0006 Å
c	13.2311 ± 0.0005 Å
α	111.037 ± 0.001°
β	104.075 ± 0.001°
γ	99.628 ± 0.002°
Cell volume	1171.76 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
245885 (current)	2019-12-25	cif/ Adding structures of 2311437 via cif-deposit CGI script.	2311437.cif