Crystallography Open Database

Information card for entry 4127149

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Structure parameters

Formula	C44 H44 Cl2 N4 O4
Calculated formula	C44 H44 Cl2 N4 O4
SMILES	c1(c(cccc1O)O)Cl.C(c1ccncc1)Cc1ccncc1.n1c(C)c(nc(C)c1C)C.c1ccccc1c1ccccc1.c1(c(cccc1O)O)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	7.574 ± 0.007 Å
b	8.936 ± 0.009 Å
c	14.572 ± 0.015 Å
α	97.653 ± 0.014°
β	98.49 ± 0.02°
γ	91.167 ± 0.007°
Cell volume	965.9 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.084
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1935
Weighted residual factors for all reflections included in the refinement	0.2078
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4127149.cif
206201	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.	4127149.cif