Crystallography Open Database

Information card for entry 4076525

Preview

Coordinates	4076525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 B Fe O2 P
Calculated formula	C31 H32 B Fe O2 P
SMILES	[Fe]1234(P(c5ccccc5)B(c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O]
Title of publication	Synthesis and Crystal Structures ofP-Iron-Substituted Phosphinoborane Monomers
Authors of publication	Kubo, Kazuyuki; Kawanaka, Tomohiro; Tomioka, Masao; Mizuta, Tsutomu
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	2026
a	10.2719 ± 0.0017 Å
b	18.659 ± 0.003 Å
c	14.278 ± 0.002 Å
α	90°
β	96.798 ± 0.002°
γ	90°
Cell volume	2717.3 ± 0.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
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	0.087
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178654 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/65.	4076525.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076525.cif
51992	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076525, 4076526, 4076527, 4076528 via cif-deposit CGI script.	4076525.cif