Crystallography Open Database

Information card for entry 7114510

Preview

Coordinates	7114510.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-2-((3-indolyl)ethyl)aza-15-crown-5.calcium diiodide
Formula	C20 H40 Ca I2 N2 O9
Calculated formula	C20 H40 Ca I2 N2 O9
SMILES	[I-].[I-].[Ca]1234([O]5CC[N]4(CCc4c6c([nH]c4)cccc6)CC[O]3CC[O]2CC[O]1CC5)([OH2])([OH2])[OH2].O.O
Title of publication	Calcium cation complexation by lariat ether receptors having arene-terminated sidearms
Authors of publication	Hu, Jiaxin; Barbour, Leonard J.; Ferdani, Riccardo; Gokel, George W.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	17
Pages of publication	1806
a	9.8848 ± 0.0012 Å
b	12.7563 ± 0.0016 Å
c	12.3719 ± 0.0016 Å
α	90°
β	110.326 ± 0.002°
γ	90°
Cell volume	1462.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
180259 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/45.	7114510.cif
116822	2014-06-14	cif/ Adding structures of 7114510, 7114511 via cif-deposit CGI script.	7114510.cif