Crystallography Open Database

Information card for entry 7710159

Preview

Coordinates	7710159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H51 N2 P
Calculated formula	C46 H51 N2 P
SMILES	P(C1=N(=C(N(C1=C)c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1
Title of publication	Crystalline phosphino-functionalized mesoionic olefins (p-MIOs)
Authors of publication	Merschel, Arne; Vishnevskiy, Yury V.; Neumann, Beate; Stammler, Georg; Ghadwal, Rajendra S.
Journal of publication	Dalton Transactions
Year of publication	2022
a	20.2225 ± 0.0004 Å
b	18.7068 ± 0.0004 Å
c	20.302 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7680.2 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0753
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
274817 (current)	2022-05-03	cif/ Adding structures of 7710155, 7710156, 7710157, 7710158, 7710159 via cif-deposit CGI script.	7710159.cif