Crystallography Open Database

Information card for entry 7042179

Preview

Coordinates	7042179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H15 Fe3 O11 P
Calculated formula	C31 H15 Fe3 O11 P
SMILES	[Fe]12([Fe]34([Fe]1([P]23c1ccc2ccccc2c1c1c2ccccc2ccc1OC)(C4=O)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Bridgehead isomer effects in bis(phosphido)-bridged diiron hexacarbonyl proton reduction electrocatalysts.
Authors of publication	Rahaman, Ahibur; Gimbert-Suriñach, Carolina; Ficks, Arne; Ball, Graham E.; Bhadbhade, Mohan; Haukka, Matti; Higham, Lee; Nordlander, Ebbe; Colbran, Stephen B.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	10
Pages of publication	3207 - 3222
a	8.45114 ± 0.00016 Å
b	16.8793 ± 0.0003 Å
c	21.7282 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3099.51 ± 0.1 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0533
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
195059 (current)	2017-04-05	cif/ Updating files of 7042178, 7042179, 7042180, 7042181, 7042182 Original log message: Adding full bibliography for 7042178--7042182.cif.	7042179.cif
192444	2017-02-22	cif/ Adding structures of 7042178, 7042179, 7042180, 7042181, 7042182 via cif-deposit CGI script.	7042179.cif