Crystallography Open Database

Information card for entry 4517138

Preview

Coordinates	4517138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 Fe O2 P
Calculated formula	C31 H33 Fe O2 P
SMILES	[Fe]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C(=O)CCCCCC
Title of publication	Intermolecular Interactions of CpFePPh3(CO)CO(CH2)5CH3: From a Crystalline Solid to a Supramolecular “Iron-Truss” Polymer
Authors of publication	Lanigan, Nicholas; Assoud, Abdeljalil; Wang, Xiaosong
Journal of publication	ACS Macro Letters
Year of publication	2014
Journal volume	3
Journal issue	12
Pages of publication	1281
a	9.2693 ± 0.0002 Å
b	9.4061 ± 0.0002 Å
c	15.4687 ± 0.0003 Å
α	88.6025 ± 0.0008°
β	87.6725 ± 0.0008°
γ	80.3371 ± 0.0009°
Cell volume	1328.24 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
243459 (current)	2019-11-26	cif/ Adding structures of 4517138 via cif-deposit CGI script.	4517138.cif