Crystallography Open Database

Information card for entry 4038978

Preview

Coordinates	4038978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H40 Cl2 Fe4 O7 P4
Calculated formula	C54 H40 Cl2 Fe4 O7 P4
Title of publication	Proton reduction by phosphinidene-capped triiron clusters
Authors of publication	Rahaman, Ahibur; Lisensky, George C.; Haukka, Matti; Tocher, Derek A.; Richmond, Michael G.; Colbran, Stephen B.; Nordlander, Ebbe
Journal of publication	Journal of Organometallic Chemistry
Year of publication	2021
Journal volume	943
Pages of publication	121816
a	11.13225 ± 0.00004 Å
b	20.92716 ± 0.00009 Å
c	21.95729 ± 0.00009 Å
α	90°
β	96.8651 ± 0.0004°
γ	90°
Cell volume	5078.64 ± 0.04 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0287
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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