Crystallography Open Database

Information card for entry 1507373

Preview

Coordinates	1507373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H50 N20 O12
Calculated formula	C48 H50 N20 O12
Title of publication	Cucurbit[n]uril analogues.
Authors of publication	Lagona, Jason; Fettinger, James C.; Isaacs, Lyle
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	20
Pages of publication	3745 - 3747
a	12.6242 ± 0.0016 Å
b	16.104 ± 0.002 Å
c	16.198 ± 0.002 Å
α	117.167 ± 0.002°
β	109.577 ± 0.002°
γ	95.016 ± 0.002°
Cell volume	2644.4 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.1176
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.2379
Weighted residual factors for all reflections included in the refinement	0.2561
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507373.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507373.cif
53867	2012-04-20	cif/ Adding structures of 1507373 via cif-deposit CGI script.	1507373.cif