Crystallography Open Database

Information card for entry 4087705

Preview

Coordinates	4087705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H54 Cl4 Fe4 O4 P2 W
Calculated formula	C66 H54 Cl4 Fe4 O4 P2 W
SMILES	C1(=CC=C([P]1([W](C#[O])(C#[O])([P]1(C(=CC=C1[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)c1ccccc1)(C#[O])C#[O])c1ccccc1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]8[cH]6[cH]72)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.C(Cl)Cl.C(Cl)Cl
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	12.0616 ± 0.0002 Å
b	17.2266 ± 0.0003 Å
c	27.9283 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5802.95 ± 0.17 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4087705.cif