Crystallography Open Database

Information card for entry 4505419

Preview

Coordinates	4505419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H61 N4 O9
Calculated formula	C69 H61 N4 O9
Title of publication	Variable Conformation of Benzophenone in a Series of Resorcinarene-Based Supramolecular Frameworks
Authors of publication	Ma, Bao-Qing; Coppens, Philip
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	6
Pages of publication	1377
a	13.351 ± 0.005 Å
b	14.049 ± 0.005 Å
c	16.71 ± 0.005 Å
α	99.954 ± 0.013°
β	93.399 ± 0.012°
γ	100.875 ± 0.013°
Cell volume	3017.9 ± 1.8 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2315
Residual factor for significantly intense reflections	0.1163
Weighted residual factors for significantly intense reflections	0.2831
Weighted residual factors for all reflections included in the refinement	0.4017
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
179589 (current)	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 4/50/54.	4505419.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505419.cif
51424	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505419 via cif-deposit CGI script.	4505419.cif