Crystallography Open Database

Information card for entry 4026876

Preview

Coordinates	4026876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N4 O6
Calculated formula	C13 H12 N4 O6
Title of publication	Locating the Cyclopentano Cousins of the Cucurbit[n]uril Family
Authors of publication	Feng Wu; Li-Hui Wu; Xin Xiao; Yun-Qian Zhang; Sai-Feng Xue; Zhu Tao; Anthony I. Day
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	606 - 611
a	10.0897 ± 0.0008 Å
b	10.5987 ± 0.0009 Å
c	6.5148 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	696.68 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	34
Hermann-Mauguin space group symbol	P n n 2
Hall space group symbol	P 2 -2n
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	0.81
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026876.cif
80930	2013-04-11	cif/ Adding structures of 4026876 via cif-deposit CGI script.	4026876.cif