Crystallography Open Database

Information card for entry 4127151

Preview

Coordinates	4127151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.02 H45.06 Cl0.98 N6 O4
Calculated formula	C43.0196 H45.0588 Cl0.9804 N6 O4
Title of publication	Six-component Molecular Solids, ABC[D1-(x+y)ExFy]2.
Authors of publication	Paul, Mithun; Chakraborty, Shaunak; Desiraju, Gautam R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	7.555 ± 0.006 Å
b	8.801 ± 0.007 Å
c	14.445 ± 0.012 Å
α	96.914 ± 0.009°
β	94.745 ± 0.013°
γ	91.997 ± 0.013°
Cell volume	949.2 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.2021
Weighted residual factors for all reflections included in the refinement	0.2165
Goodness-of-fit parameter for all reflections included in the refinement	1.224
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
206201 (current)	2018-02-06	cif/ Adding structures of 4127140, 4127141, 4127142, 4127143, 4127144, 4127145, 4127146, 4127147, 4127148, 4127149, 4127150, 4127151, 4127152, 4127153, 4127154, 4127155, 4127156, 4127157, 4127158, 4127159, 4127160, 4127161, 4127162, 4127163, 4127164, 4127165 via cif-deposit CGI script.	4127151.cif