Crystallography Open Database

Information card for entry 7042178

Preview

Coordinates	7042178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Fe2 O6 P2
Calculated formula	C18 H12 Fe2 O6 P2
SMILES	[Fe]12([PH](c3ccccc3)[Fe]1([PH]2c1ccccc1)(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	10.2962 ± 0.0006 Å
b	14.368 ± 0.0007 Å
c	14.4014 ± 0.0007 Å
α	90°
β	109.111 ± 0.002°
γ	90°
Cell volume	2013.06 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.99 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0604
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	7042178.cif
192444	2017-02-22	cif/ Adding structures of 7042178, 7042179, 7042180, 7042181, 7042182 via cif-deposit CGI script.	7042178.cif