Crystallography Open Database

Information card for entry 7114503

Preview

Coordinates	7114503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H78.1 Cl3.9 N2 O8.7
Calculated formula	C52 H78.1 Cl3.9 N2 O8.7
Title of publication	Synthesis and structural analysis of dehydrophenylalanine cyclophanes
Authors of publication	Gibson (née Thomas), Susan E.; Jones, Jerome O.; Kalindjian, S. Barret; Knight, Jamie D.; Steed, Jonathan W.; Tozer, Matthew J.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	17
Pages of publication	1938
a	8.1987 ± 0.0004 Å
b	8.826 ± 0.0006 Å
c	20.8707 ± 0.0013 Å
α	101.52 ± 0.04°
β	91.999 ± 0.004°
γ	113.079 ± 0.003°
Cell volume	1350.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1836
Residual factor for significantly intense reflections	0.1299
Weighted residual factors for significantly intense reflections	0.2724
Weighted residual factors for all reflections included in the refinement	0.2976
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7114503.cif
132206	2015-02-21	cif/7/11/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7114501, 7114502, 7114503.	7114503.cif
116818	2014-06-14	cif/ Adding structures of 7114501, 7114502, 7114503 via cif-deposit CGI script.	7114503.cif