Crystallography Open Database

Information card for entry 4087704

Preview

Coordinates	4087704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H25 Fe2 O5 P W
Calculated formula	C35 H25 Fe2 O5 P W
SMILES	C1(=CC=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)[P]1(c1ccccc1)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
Title of publication	Transition-Metal Carbonyl Complexes of 2,5-Diferrocenyl-1-phenyl-1H-phosphole
Authors of publication	Miesel, Dominique; Hildebrandt, Alexander; Korb, Marcus; Schaarschmidt, Dieter; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4293
a	13.5986 ± 0.0008 Å
b	13.4025 ± 0.0007 Å
c	18.1802 ± 0.0017 Å
α	90°
β	109.437 ± 0.008°
γ	90°
Cell volume	3124.6 ± 0.4 Å³
Cell temperature	111 ± 2 K
Ambient diffraction temperature	111 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
236934 (current)	2019-11-24	cif/ Adding structures of 4087703, 4087704, 4087705, 4087706, 4087707 via cif-deposit CGI script.	4087704.cif