Crystallography Open Database

Information card for entry 4333794

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Structure parameters

Formula	C22 H33 N4 O3 P
Calculated formula	C22 H33 N4 O3 P
SMILES	P12[C@@H](N3CN(C1)CN(C2)C3)[C@@H](Nc1ccccc1)c1ccc(cc1)OC.OC.OC.P12[C@H](N3CN(C1)CN(C2)C3)[C@H](Nc1ccccc1)c1ccc(cc1)OC.OC.OC
Title of publication	Hemilabile β-Aminophosphine Ligands Derived from 1,3,5-Triaza-7-phosphaadamantane: Application in Aqueous Ruthenium Catalyzed Nitrile Hydration
Authors of publication	Wei-Chih Lee; Jeremiah M. Sears; Raphel A. Enow; Kelly Eads; Donald A. Krogstad; Brian J. Frost
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1737 - 1746
a	8.7968 ± 0.0002 Å
b	10.6329 ± 0.0003 Å
c	12.3025 ± 0.0003 Å
α	93.558 ± 0.001°
β	94.457 ± 0.001°
γ	101.431 ± 0.001°
Cell volume	1120.95 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4333794.cif
179440	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/37.	4333794.cif
99601	2014-02-03	cif/ Adding structures of 4333794 via cif-deposit CGI script.	4333794.cif