Crystallography Open Database

Information card for entry 4506965

Preview

Coordinates	4506965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 N2 O3
Calculated formula	C30 H42 N2 O3
SMILES	C(=O)([C@H](CC(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)[O-].C(C)(C)(C)[NH3+].CO
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	10.383 ± 0.0009 Å
b	8.9794 ± 0.0008 Å
c	30.831 ± 0.003 Å
α	90°
β	99.111 ± 0.001°
γ	90°
Cell volume	2838.2 ± 0.4 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	0.0477
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.273
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.	4506965.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506965.cif
71906	2013-01-21	cif/ Adding structures of 4506961, 4506962, 4506963, 4506964, 4506965, 4506966, 4506967, 4506968, 4506969, 4506970 via cif-deposit CGI script.	4506965.cif