Crystallography Open Database

Information card for entry 4114225

Preview

Coordinates	4114225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H54 Cl2 O12 P2
Calculated formula	C54 H52 Cl2 O12 P2
Title of publication	Rational Design of Cavitand Receptors for Mass Sensors
Authors of publication	Michele Suman; Micol Freddi; Chiara Massera; Franco Ugozzoli; Enrico Dalcanale
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12068 - 12069
a	19.827 ± 0.005 Å
b	12.558 ± 0.005 Å
c	21.186 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	5275 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
178913 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42.	4114225.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114225.cif
67510	2012-09-27	cif/ Adding structures of 4114225 via cif-deposit CGI script.	4114225.cif