Crystallography Open Database

Information card for entry 4038409

Preview

Structure parameters

Formula	C31 H54 B F4 N4 P
Calculated formula	C31 H54 B F4 N4 P
SMILES	C(=C1\C(C(C)(C)N1C(C)C)N(C(C)C)C(C)C)/[P+](c1ccccc1)(N1CCCCC1)N1CCCCC1.[B](F)(F)(F)[F-]
Title of publication	Cyclopropenylidenephosphoranes: Rearrangement to Azetidinylidene-Methylphosphoniums.
Authors of publication	Mboyi, Clève Dionel; Poater, Albert; Poater, Jordi; Duhayon, Carine; Chauvin, Remi
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	14.3278 ± 0.0008 Å
b	16.401 ± 0.0009 Å
c	28.7615 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	6758.7 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for all reflections	0.0627
Weighted residual factors for significantly intense reflections	0.0477
Weighted residual factors for all reflections included in the refinement	0.0437
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038409.cif
252362	2020-05-27	cif/ Adding structures of 4038409 via cif-deposit CGI script.	4038409.cif