Crystallography Open Database

Information card for entry 2242011

2242010 << 2242011 >> 2242012

Preview

Coordinates	2242011.cif
Structure factors	2242011.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis{(<i>S</i>)-1-[2-(diphenylphosphanyl)ferrocenyl]-(<i>R</i>)-ethyl}ammonium bromide dichloromethane monosolvate
Formula	C49 H48 Br Cl2 Fe2 N P2
Calculated formula	C49 H48 Br Cl2 Fe2 N P2
SMILES	C[C@H]([c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)P(c1ccccc1)c1ccccc1)[NH2+][C@H](C)[c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)P(c1ccccc1)c1ccccc1.C(Cl)Cl.[Br-]
Title of publication	Crystal structure of bis{(<i>S</i>)-1-[2-(diphenylphosphanyl)ferrocenyl]-(<i>R</i>)-ethyl}ammonium bromide dichloromethane monosolvate
Authors of publication	Zirakzadeh, Afrooz; Stöger, Berthold; Kirchner, Karl
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	152 - 154
a	11.2463 ± 0.0007 Å
b	11.2463 ± 0.0007 Å
c	33.938 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4292.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
190479 (current)	2017-01-14	cif/ hkl/ Adding structures of 2242011 via cif-deposit CGI script.	2242011.cif 2242011.hkl