Crystallography Open Database

Information card for entry 4127144

Preview

Coordinates	4127144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 Cl N2 O2
Calculated formula	C28 H27 Cl N2 O2
SMILES	Clc1c(O)cccc1O.n1c(c(nc(c1C)C)C)C.c12cc3c(cc1cccc2)cccc3
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	7.613 ± 0.005 Å
b	24.219 ± 0.017 Å
c	13.079 ± 0.009 Å
α	90°
β	92.27 ± 0.011°
γ	90°
Cell volume	2410 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1097
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2655
Weighted residual factors for all reflections included in the refinement	0.284
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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.	4127144.cif