Crystallography Open Database

Information card for entry 1506561

Preview

Coordinates	1506561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H68 N4 O4
Calculated formula	C48.04 H38 N4 O4
Title of publication	Exhaustively methylated azacalix[4]arene: preparation, conformation, and crystal structure with exclusively CH/pi-controlled crystal architecture.
Authors of publication	Tsue, Hirohito; Ishibashi, Koichi; Takahashi, Hiroki; Tamura, Rui
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	11
Pages of publication	2165 - 2168
a	23.64 ± 0.01 Å
b	16.89 ± 0.006 Å
c	12.682 ± 0.005 Å
α	90°
β	116.4 ± 0.03°
γ	90°
Cell volume	4536 ± 3 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506561.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506561.cif
50404	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506561 via cif-deposit CGI script.	1506561.cif