Crystallography Open Database

Information card for entry 1511941

1511940 << 1511941 >> 1511942

Preview

Coordinates	1511941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H31 Cl3 O12
Calculated formula	C64 H31 Cl3 O12
SMILES	c12c3c(cc4ccccc14)OC1(Oc4c(c5c6c(cc7ccccc57)OC5(Oc7c(c8c9c(cc%10ccccc8%10)OC8(Oc%10c2c2c(cc%10O8)cccc2)O9)c2c(cc7O5)cccc2)O6)c2c(cc4O1)cccc2)O3.C(Cl)(Cl)Cl
Title of publication	Preparation of Tris(spiroorthocarbonate) Cyclophanes as Back to Back Ditopic Hosts
Authors of publication	Danjo, Hiroshi; Iwaso, Kazuhisa; Kawahata, Masatoshi; Ohara, Kazuaki; Miyazawa, Toshifumi; Yamaguchi, Kentaro
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2164
a	10.799 ± 0.0002 Å
b	17.2424 ± 0.0003 Å
c	13.5434 ± 0.0002 Å
α	90°
β	104.44 ± 0.001°
γ	90°
Cell volume	2442.13 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511941.cif
85828	2013-05-07	cif/ Adding structures of 1511941 via cif-deposit CGI script.	1511941.cif