Crystallography Open Database

Information card for entry 7208646

7208645 << 7208646 >> 7208647

Preview

Coordinates	7208646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H27 N7 O8
Calculated formula	C37 H27 N7 O8
Title of publication	Carboxylic acid-derived oxacalix[2]arene[2]pyrazine self-assembles into unprecedented diamondoid networks
Authors of publication	Li, Xiao-Yan; Yu, Ke-Ying; Zhao, Xiao-Li; Ma, Ming-Liang; Guo, Fang; Mi, Xian-Qiang; Jiang, Biao; Wen, Ke
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	7869
a	10.5968 ± 0.0004 Å
b	12.7228 ± 0.0005 Å
c	13.1435 ± 0.0005 Å
α	108.784 ± 0.001°
β	93.287 ± 0.001°
γ	91.004 ± 0.001°
Cell volume	1673.67 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0625
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
180417 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86.	7208646.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208646.cif
71443	2013-01-20	cif/ Adding structures of 7208644, 7208645, 7208646, 7208647 via cif-deposit CGI script.	7208646.cif