Crystallography Open Database

Information card for entry 7052969

Preview

Coordinates	7052969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 N4 O8
Calculated formula	C32 H44 N4 O8
SMILES	c1c2C(=O)NCCCOCCOCCCNC(=O)c3cc(ccc3)C(=O)NCCCOCCOCCCNC(=O)c1ccc2
Title of publication	A tetraamido isophthaloyl-based macrocyclic calcium chloride and strontium chloride tritopic receptor
Authors of publication	Sleem, Hisham Fathy; Dawe, Louise Nicole; Georghiou, Paris Elias
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	12
Pages of publication	2451
a	5.0083 ± 0.0018 Å
b	9.048 ± 0.003 Å
c	17.725 ± 0.006 Å
α	85.179 ± 0.008°
β	82.023 ± 0.009°
γ	75.645 ± 0.009°
Cell volume	769.6 ± 0.5 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 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	0.2347
Residual factor for significantly intense reflections	0.1365
Weighted residual factors for significantly intense reflections	0.2533
Weighted residual factors for all reflections included in the refinement	0.3084
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7052969.html