Crystallography Open Database

Information card for entry 1551876

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Structure parameters

Formula	C33 H47 Ir N5 P2
Calculated formula	C33 H47 Ir N5 P2
SMILES	c12[n]3c(nc(c4ccccc4)n1)N[P](C(C)C)(C(C)C)[Ir]3[P](C(C)C)(C(C)C)N2.c1ccccc1.c1ccccc1
Title of publication	A sustainable catalytic pyrrole synthesis
Authors of publication	Stefan Michlik; Rhett Kempe
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	140 - 144
a	23.001 ± 0.0004 Å
b	23.001 ± 0.0004 Å
c	17.621 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	8073.4 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551876.cif
216517	2019-06-25	cif/ Adding structures of 1551876 via cif-deposit CGI script.	1551876.cif