Crystallography Open Database

Information card for entry 4078552

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Structure parameters

Formula	C45 H47 N3 P
Calculated formula	C45 H47 N3 P
Title of publication	4-Phosphino-Substituted N-Heterocyclic Carbenes (NHCs) from the Abnormal Reaction of NHCs with Phosphaalkenes
Authors of publication	Bates, Joshua I.; Gates, Derek P.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	12
Pages of publication	4529
a	30.427 ± 0.004 Å
b	14.9796 ± 0.0019 Å
c	18.825 ± 0.002 Å
α	90°
β	117.373 ± 0.005°
γ	90°
Cell volume	7619.4 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2112
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4078552.cif
178674	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/85.	4078552.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078552.cif
62413	2012-07-07	cif/ Adding structures of 4078551, 4078552, 4078553, 4078554, 4078555 via cif-deposit CGI script.	4078552.cif