Crystallography Open Database

Information card for entry 4125749

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Structure parameters

Formula	C27 H27 Br N2
Calculated formula	C27 H27 Br N2
SMILES	BrC#CC(c1ccccc1)(c1ccccc1)c1ccccc1.N12CCN(CC1)CC2
Title of publication	Rotational Dynamics of Diazabicyclo[2.2.2]octane in Isomorphous Halogen-Bonded Co-crystals: Entropic and Enthalpic Effects.
Authors of publication	Catalano, Luca; Perez-Estrada, Salvador; Wang, Hsin-Hua; Ayitou, Anoklase J.-L.; Khan, Saeed I.; Terraneo, Giancarlo; Metrangolo, Pierangelo; Brown, Stuart; Garcia-Garibay, Miguel A
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	843 - 848
a	13.1901 ± 0.0012 Å
b	7.1685 ± 0.0007 Å
c	24.018 ± 0.002 Å
α	90°
β	101.202 ± 0.0012°
γ	90°
Cell volume	2227.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0338
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	4125749.cif
193125	2017-03-04	cif/ Adding structures of 4125749 via cif-deposit CGI script.	4125749.cif