Crystallography Open Database

Information card for entry 2241506

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Structure parameters

Chemical name	<i>N</i>''-Benzyl-<i>N</i>''-[3-(benzyldimethylazaniumyl)propyl]-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium bis(tetraphenylborate)
Formula	C72 H78 B2 N4
Calculated formula	C72 H78 B2 N4
SMILES	N(C(=[N+](C)C)N(Cc1ccccc1)CCC[N+](C)(C)Cc1ccccc1)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal structure of <i>N</i>''-benzyl-<i>N</i>''-[3-(benzyldimethylazaniumyl)propyl]-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylguanidinium bis(tetraphenylborate)
Authors of publication	Tiritiris, Ioannis; Kantlehner, Willi
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	o1086 - o1087
a	20.3677 ± 0.0009 Å
b	12.1101 ± 0.0005 Å
c	25.558 ± 0.0012 Å
α	90°
β	112.507 ± 0.002°
γ	90°
Cell volume	5823.8 ± 0.5 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	0.0613
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
181916 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15.	2241506.cif 2241506.hkl
174759	2016-01-22	cif/ hkl/ Adding structures of 2241506 via cif-deposit CGI script.	2241506.cif 2241506.hkl