Crystallography Open Database

Information card for entry 4127147

Preview

Coordinates	4127147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H40 Cl2 N6 O4
Calculated formula	C42 H40 Cl2 N6 O4
SMILES	c1cnccc1/C=C/c1ccncc1.Cc1nc(C)c(C)nc1C.n1ccccc1c1ncccc1.Oc1c(Cl)c(ccc1)O.Oc1c(c(O)ccc1)Cl
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	7.522 ± 0.007 Å
b	8.82 ± 0.008 Å
c	14.383 ± 0.014 Å
α	97.218 ± 0.015°
β	94.706 ± 0.012°
γ	92.604 ± 0.016°
Cell volume	942 ± 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	0.0688
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	4127147.cif