Crystallography Open Database

Information card for entry 4127145

Preview

Coordinates	4127145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Cl N2 O2
Calculated formula	C30 H27 Cl N2 O2
SMILES	c1cc2ccc3cccc4ccc(c1)c2c34.n1c(C)c(nc(c1C)C)C.Clc1c(O)cccc1O
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	7.827 ± 0.004 Å
b	24.98 ± 0.012 Å
c	12.481 ± 0.006 Å
α	90°
β	91.576 ± 0.005°
γ	90°
Cell volume	2439 ± 2 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	0.119
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.1942
Weighted residual factors for all reflections included in the refinement	0.2284
Goodness-of-fit parameter for all reflections included in the refinement	1.213
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.	4127145.cif