Crystallography Open Database

Information card for entry 2242164

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Structure parameters

Chemical name	4,4'-Bis[3-(piperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl
Formula	C28 H32 N2
Calculated formula	C28 H32 N2
SMILES	N1(CCCCC1)CC#Cc1ccc(cc1)c1ccc(cc1)C#CCN1CCCCC1
Title of publication	Crystal structure of 4,4'-bis[3-(piperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl
Authors of publication	Walbaum, Anqi; Fifer, E. Kim; Parkin, Sean; Crooks, Peter A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	6
Pages of publication	864 - 866
a	40.2728 ± 0.0008 Å
b	6.9679 ± 0.0001 Å
c	16.0119 ± 0.0003 Å
α	90°
β	92.588 ± 0.001°
γ	90°
Cell volume	4488.63 ± 0.14 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199135 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242164 via cif-deposit CGI script.	2242164.cif 2242164.hkl