Crystallography Open Database

Information card for entry 4112299

Preview

Structure parameters

Formula	C20 H21 P
Calculated formula	C20 H21 P
SMILES	C12(C3(CC3)C31CC3)P(c1ccccc1)C12C2(CC2)C21CC2
Title of publication	Branched Phospha[7]triangulanes
Authors of publication	J. Chris Slootweg; Marius Schakel; Frans J. J. de Kanter; Andreas W. Ehlers; Sergei I. Kozhushkov; Armin de Meijere; Martin Lutz; Anthony L. Spek; Koop Lammertsma
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	3050 - 3051
a	7.8462 ± 0.0001 Å
b	12.9734 ± 0.0002 Å
c	8.7058 ± 0.0001 Å
α	90°
β	115.697 ± 0.0006°
γ	90°
Cell volume	798.538 ± 0.019 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112299.cif
178893	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/22.	4112299.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112299.cif
64682	2012-08-23	cif/ Adding structures of 4112299 via cif-deposit CGI script.	4112299.cif