Crystallography Open Database

Information card for entry 7052968

Preview

Coordinates	7052968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 N2 O5
Calculated formula	C16 H24 N2 O5
SMILES	O=C1NCCCOCCOCCCNC(=O)c2cc1ccc2.O
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	11.336 ± 0.003 Å
b	10.813 ± 0.003 Å
c	16.926 ± 0.005 Å
α	90°
β	129.643 ± 0.006°
γ	90°
Cell volume	1597.6 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0393
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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