Crystallography Open Database

Information card for entry 7241028

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Structure parameters

Formula	C20 H38 Br2 N2 O2
Calculated formula	C20 H38 Br2 N2 O2
SMILES	[Br-].[Br-].c1(ccc(cc1)C[N+]1(CCCCC1)C)C[N+]1(CCCCC1)C.O.O
Title of publication	Structural investigation of bromide complexation with bipodal, tripodal and tetrapodal cationic molecules
Authors of publication	Ling, Irene; Sobolev, Alexandre N.; Loh, Sze Le; Turner, Gemma F.; Moggach, Stephen A.
Journal of publication	CrystEngComm
Year of publication	2020
a	6.6197 ± 0.0003 Å
b	12.7852 ± 0.0006 Å
c	13.6584 ± 0.0006 Å
α	93.527 ± 0.004°
β	96.309 ± 0.004°
γ	101.198 ± 0.004°
Cell volume	1123.02 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0641
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241028.cif
255244	2020-08-12	cif/ Adding structures of 7241027, 7241028, 7241029, 7241030, 7241031, 7241032, 7241033, 7241034, 7241035 via cif-deposit CGI script.	7241028.cif