Crystallography Open Database

Information card for entry 8102524

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Coordinates	8102524.cif

Structure parameters

Chemical name	[2-(Diphenylphosphino)phenyliminoaethyl] -ferrocene,C~30~H~26~NPFe
Formula	C30 H26 Fe N P
Calculated formula	C30 H26 Fe N P
SMILES	[Fe]12345678([cH]9[cH]8[cH]7[cH]6[cH]29)[c]2([cH]1[cH]5[cH]3[cH]42)C(=N\c1c(P(c2ccccc2)c2ccccc2)cccc1)\C
Title of publication	Crystal structure of [2-(diphenylphosphino)phenyliminoethyl]ferrocene, Fe(C5H5)(C25H21NP)
Authors of publication	Ren-Yun Kuang; Xiao-Niu Fang; Yin-Qiu Liu; Xiao-Chun Zhou
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	649
a	10.75 ± 0.002 Å
b	9.077 ± 0.0018 Å
c	24.489 ± 0.005 Å
α	90°
β	90.85 ± 0.03°
γ	90°
Cell volume	2389.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0751
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102524.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102524.cif
13263	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102524 via cif-deposit CGI script.	8102524.cif