Crystallography Open Database

Information card for entry 2240967

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Structure parameters

Chemical name	<i>trans</i>-1-{2-[4-(Dimethylamino)phenyl]ethyl}-4-[2-(pyren-1-yl)ethyl]cyclohexane
Formula	C34 H37 N
Calculated formula	C34 H37 N
SMILES	c1(ccc(cc1)CC[C@H]1CC[C@@H](CC1)CCc1ccc2ccc3cccc4ccc1c2c34)N(C)C
Title of publication	Crystal structure of <i>trans</i>-1-{2-[4-(dimethylamino)phenyl]ethyl}-4-[2-(pyren-1-yl)ethyl]cyclohexane
Authors of publication	Thekku Veedu, Sreevidya; Techert, Simone
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	o629 - o630
a	7.1927 ± 0.0004 Å
b	10.4082 ± 0.0006 Å
c	33.399 ± 0.002 Å
α	90°
β	91.473 ± 0.004°
γ	90°
Cell volume	2499.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
181909 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240967.cif 2240967.hkl
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2240967.cif 2240967.hkl
153024	2015-08-07	cif/ hkl/ Adding structures of 2240967 via cif-deposit CGI script.	2240967.cif 2240967.hkl