Crystallography Open Database

Information card for entry 7115218

Preview

Structure parameters

Formula	C27.5 H27.5 N4 O6
Calculated formula	C27.5 H27.5 N4 O6
Title of publication	Design, synthesis and self-association behavior of water soluble self complementary facial amphiphiles
Authors of publication	Isaacs, Lyle; Fettinger, James C.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	24
Pages of publication	2549
a	17.973 ± 0.002 Å
b	14.284 ± 0.003 Å
c	19.986 ± 0.004 Å
α	90°
β	106.05 ± 0.011°
γ	90°
Cell volume	4930.9 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0722
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115218.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7115218.cif
120144	2014-07-12	cif/ Adding structures of 7115218 via cif-deposit CGI script.	7115218.cif