Crystallography Open Database

Information card for entry 4122295

Preview

Coordinates	4122295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H66 F36 N8 P6
Calculated formula	C79 H60 F36 N8 P6
Title of publication	ExCage
Authors of publication	Dale, Edward J.; Vermeulen, Nicolaas A.; Thomas, Andy A.; Barnes, Jonathan C.; Juríček, Michal; Blackburn, Anthea K.; Strutt, Nathan L.; Sarjeant, Amy A.; Stern, Charlotte L.; Denmark, Scott E.; Stoddart, J. Fraser
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	30
Pages of publication	10669
a	18.1567 ± 0.0008 Å
b	28.6627 ± 0.0013 Å
c	21.1615 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	11012.9 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.1153
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.3104
Weighted residual factors for all reflections included in the refinement	0.3321
Goodness-of-fit parameter for all reflections included in the refinement	1.443
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179024 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/22.	4122295.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4122295.cif
120630	2014-07-22	cif/ Adding structures of 4122295 via cif-deposit CGI script.	4122295.cif