Crystallography Open Database

Information card for entry 2241095

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Structure parameters

Chemical name	4,4'-Bis[3-(4-methylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl
Formula	C30 H36 N2
Calculated formula	C30 H36 N2
SMILES	N1(CCC(CC1)C)CC#Cc1ccc(c2ccc(C#CCN3CCC(CC3)C)cc2)cc1
Title of publication	Comparison of the crystal structures of 4,4'-bis[3-(4-methylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl and 4,4'-bis[3-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-yn-1-yl]-1,1'-biphenyl
Authors of publication	Wan, Anqi; Penthala, Narsimha Reddy; Fifer, E. Kim; Parkin, Sean; Crooks, Peter A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	10
Pages of publication	1132 - 1135
a	21.987 ± 0.0006 Å
b	7.039 ± 0.0003 Å
c	15.784 ± 0.0011 Å
α	90°
β	99.031 ± 0.0019°
γ	90°
Cell volume	2412.6 ± 0.2 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	3
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	0.0974
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181911 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10.	2241095.cif 2241095.hkl
158349	2015-09-26	cif/ hkl/ Adding structures of 2241095, 2241096 via cif-deposit CGI script.	2241095.cif 2241095.hkl