Crystallography Open Database

Information card for entry 4335595

Preview

Structure parameters

Formula	C40 H46 N2 P2
Calculated formula	C40 H46 N2 P2
SMILES	P12(P(=Nc3c(cc(cc3C)C)C)(CC(=C(C1)C)C)CC(=C(C)C2)C)=NC(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Functionalization Reactions Characteristic of a Robust Bicyclic Diphosphane Framework
Authors of publication	Daniel Tofan; Manuel Temprado; Subhojit Majumdar; Carl D. Hoff; Christopher C. Cummins
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8851 - 8864
a	18.026 ± 0.002 Å
b	9.1399 ± 0.0011 Å
c	20.939 ± 0.003 Å
α	90°
β	102.766 ± 0.003°
γ	90°
Cell volume	3364.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0627
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4335595.cif
179458	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 4/33/55.	4335595.cif
101529	2014-02-14	cif/ Adding structures of 4335595 via cif-deposit CGI script.	4335595.cif