Crystallography Open Database

Information card for entry 2020820

2020819 << 2020820 >> 2020821

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Structure parameters

Chemical name	{2,5-Bis[(diisopropylphosphanyl)methyl]pyrrolido-κ^3^<i>P</i>,<i>N</i>,<i>P</i>'}carbonylchlorido(trimethylphosphane-κ<i>P</i>)iron(II)
Formula	C22 H43 Cl Fe N O P3
Calculated formula	C22 H43 Cl Fe N O P3
SMILES	[Fe]12(Cl)([P](Cc3n2c(cc3)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)([P](C)(C)C)C#[O]
Title of publication	Iron pyrrole-based PNP pincer ligand complexes as catalyst precursors
Authors of publication	Holland, Amanda M.; Oliver, Allen G.; Iluc, Vlad M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	569 - 574
a	17.0243 ± 0.0016 Å
b	10.494 ± 0.001 Å
c	15.1374 ± 0.0014 Å
α	90°
β	109.09 ± 0.003°
γ	90°
Cell volume	2555.6 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.02 K
Number of distinct elements	7
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	0.0429
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199101 (current)	2017-07-25	cif/ hkl/ Adding structures of 2020820, 2020821, 2020822 via cif-deposit CGI script.	2020820.cif 2020820.hkl