Crystallography Open Database

Information card for entry 2215828

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Structure parameters

Chemical name	1-Bromo-2,6-bis(4-methylpiperazin-1-ylmethyl)benzene
Formula	C18 H29 Br N4
Calculated formula	C18 H29 Br N4
SMILES	Brc1c(cccc1CN1CCN(CC1)C)CN1CCN(CC1)C
Title of publication	1-Bromo-2,6-bis(4-methylpiperazin-1-ylmethyl)benzene
Authors of publication	Copolovici, Lucian; Bojan, Vilma; Silvestru, Cristian; Varga, Richard A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	11
Pages of publication	o4323 - o4323
a	6.0449 ± 0.0005 Å
b	12.7217 ± 0.001 Å
c	13.6242 ± 0.0011 Å
α	68.414 ± 0.001°
β	81.952 ± 0.001°
γ	81.507 ± 0.001°
Cell volume	959.37 ± 0.13 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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