Crystallography Open Database

Information card for entry 1572779

Preview

Coordinates	1572779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 Cl2 N2 O P
Calculated formula	C20 H29 Cl2 N2 O P
SMILES	c1(C([O-])=PC2C=CC=CC=C2)n(c(c(C)[n+]1C(C)C)C)C(C)C.C(Cl)Cl
Title of publication	Reactivity of the phosphaethynolate anion with stabilized carbocations: mechanistic studies and synthetic applications.
Authors of publication	Nguyen, Thi Hong Van; Chelli, Saloua; Mallet-Ladeira, Sonia; Breugst, Martin; Lakhdar, Sami
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	35
Pages of publication	14406 - 14414
a	10.8087 ± 0.0008 Å
b	11.2182 ± 0.0008 Å
c	11.3752 ± 0.0008 Å
α	61.101 ± 0.002°
β	89.292 ± 0.003°
γ	66.734 ± 0.002°
Cell volume	1081.66 ± 0.14 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
295044 (current)	2024-10-04	cif/ Adding structures of 1572779, 1572780, 1572781 via cif-deposit CGI script.	1572779.cif