Crystallography Open Database

Information card for entry 4127140

Preview

Coordinates	4127140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cl2 N2 O5
Calculated formula	C20 H24 Cl2 N2 O5
SMILES	O.Clc1c(O)cccc1O.Clc1c(O)cccc1O.n1c(C)c(nc(c1C)C)C
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	15.148 ± 0.005 Å
b	8.809 ± 0.003 Å
c	16.41 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2189.7 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	4127140.cif