Crystallography Open Database

Information card for entry 4502560

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Structure parameters

Formula	C22 H27 N O4 S
Calculated formula	C22 H27 N O4 S
Title of publication	Preparation of Supramolecular Thiophene Host System Showing Solid-State Fluorescence by Using Chiral (1R,2S)-2-Amino-1,2-diphenylethanol
Authors of publication	Shiota, Naoki; Kinuta, Takafumi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	3
Pages of publication	1341
a	5.6782 ± 0.0005 Å
b	14.9054 ± 0.0012 Å
c	24.921 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2109.2 ± 0.3 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4502560.cif
179556	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 4/50/25.	4502560.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502560.cif
36476	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502559, 4502560, 4502561, 4502562 via cif-deposit CGI script.	4502560.cif