Crystallography Open Database

Information card for entry 4127150

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Structure parameters

Formula	C42 H42 Br2 N6 O4
Calculated formula	C42 H42 Br2 N6 O4
SMILES	C(c1ccncc1)Cc1ccncc1.n1c(C)c(nc(C)c1C)C.Oc1c(Br)c(ccc1)O.c1(ccccn1)c1ncccc1.c1(c(cccc1O)O)Br
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	7.569 ± 0.004 Å
b	8.821 ± 0.005 Å
c	14.499 ± 0.008 Å
α	97.665 ± 0.01°
β	96.437 ± 0.009°
γ	91.771 ± 0.004°
Cell volume	952.3 ± 0.9 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	0.0492
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	0.872
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.	4127150.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.	4127150.cif