Crystallography Open Database

Information card for entry 4127152

Preview

Coordinates	4127152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42.89 H42 Cl1.11 N6 O4
Calculated formula	C42.8874 H42 Cl1.1126 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	7.572 ± 0.007 Å
b	8.832 ± 0.008 Å
c	14.537 ± 0.013 Å
α	97.232 ± 0.016°
β	95.305 ± 0.015°
γ	92.094 ± 0.01°
Cell volume	959.2 ± 1.5 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	0.0731
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	4127152.cif