Crystallography Open Database

Information card for entry 4026874

Preview

Coordinates	4026874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N4 O4
Calculated formula	C12 H16 N4 O4
SMILES	O=C1N2C34N(C(=O)N5C3(N1COC5)CCCC4)COC2
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	8.402 ± 0.003 Å
b	11.908 ± 0.004 Å
c	13.721 ± 0.004 Å
α	90°
β	114.964 ± 0.018°
γ	90°
Cell volume	1244.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	2.366
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.	4026874.cif
80928	2013-04-11	cif/ Adding structures of 4026874 via cif-deposit CGI script.	4026874.cif