Crystallography Open Database

Information card for entry 7114769

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Structure parameters

Formula	C22 H40 P2
Calculated formula	C22 H40 P2
SMILES	P1(C2(P(C12C(C)(C)C)C1CCCCC1)C(C)(C)C)C1CCCCC1
Title of publication	Synthesis, crystal structure and theoretical studies of the first endo∶endo-2,4-diphosphabicyclo[1.1.0]butane
Authors of publication	Jones, Cameron; Platts, Jamie A.; Richards, Anne F.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	7
Pages of publication	663
a	9.945 ± 0.002 Å
b	14.071 ± 0.003 Å
c	16.065 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2248.1 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7114769.cif
180261	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/47.	7114769.cif
118336	2014-06-29	cif/ Adding structures of 7114769 via cif-deposit CGI script.	7114769.cif