Crystallography Open Database

Information card for entry 1520071

1520070 << 1520071 >> 1520072

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Coordinates	1520071.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	wb10dec14
Chemical name	3a
Formula	C18 H44 B Fe N O P2
Calculated formula	C18 H44 B Fe N O P2
SMILES	[BH3][H][FeH]12(C#[O])[N](CC[P]1(C(C)C)C(C)C)(CC[P]2(C(C)C)C(C)C)C
Title of publication	Iron catalyzed CO2hydrogenation to formate enhanced by Lewis acid co-catalysts
Authors of publication	Zhang, Yuanyuan; MacIntosh, Alex D.; Wong, Janice L.; Bielinski, Elizabeth A.; Williard, Paul G.; Mercado, Brandon Q.; Hazari, Nilay; Bernskoetter, Wesley H.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	7
Pages of publication	4291
a	8.4128 ± 0.0006 Å
b	31.269 ± 0.002 Å
c	9.8709 ± 0.0009 Å
α	90°
β	114.779 ± 0.002°
γ	90°
Cell volume	2357.6 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
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	0.0309
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
143362 (current)	2015-07-10	cif/ Updating files of 1520069, 1520070, 1520071, 1520072, 1520073, 1520074, 1520075 Original log message: Adding full bibliography for 1520069--1520075.cif.	1520071.cif
137515	2015-05-29	cif/ Adding structures of 1520069, 1520070, 1520071, 1520072, 1520073, 1520074, 1520075 via cif-deposit CGI script.	1520071.cif