Crystallography Open Database

Information card for entry 4506962

Preview

Coordinates	4506962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H38 N2 O2
Calculated formula	C33 H38 N2 O2
SMILES	[NH2+](C(C)C)C(C)C.N([C@H](C(=O)[O-])c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Design and Evaluation of Salts betweenN-Trityl Amino Acid andtert-Butylamine as Inclusion Crystals of Alcohols
Authors of publication	Megumi, Ken; Nadiah Binti Mohd Arif, Fara; Matsumoto, Shoji; Akazome, Motohiro
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	11
Pages of publication	5680
a	10.9861 ± 0.0008 Å
b	9.1163 ± 0.0007 Å
c	14.2512 ± 0.0011 Å
α	90°
β	100.187 ± 0.001°
γ	90°
Cell volume	1404.79 ± 0.18 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179605 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69.	4506962.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506962.cif
71906	2013-01-21	cif/ Adding structures of 4506961, 4506962, 4506963, 4506964, 4506965, 4506966, 4506967, 4506968, 4506969, 4506970 via cif-deposit CGI script.	4506962.cif