Crystallography Open Database

Information card for entry 1507048

Preview

Coordinates	1507048.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo[25.3.1.112,16]-dotriaconta-1,3,9,11,16,18,24,26-octaene-31,32-dione acetonitrile dichloromethane solvate
Formula	C91.5 H86 Cl3 N O12
Calculated formula	C91.5 H83 Cl3 N O12
Title of publication	A new family of macrocycles produced by sequential Claisen-Schmidt condensations.
Authors of publication	Higham, Luke T.; Kreher, Ulf P.; Raston, Colin L.; Scott, Janet L.; Strauss, Christopher R.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	19
Pages of publication	3257 - 3259
a	18.0398 ± 0.0005 Å
b	8.829 ± 0.0005 Å
c	25.0282 ± 0.0002 Å
α	90°
β	107.302 ± 0.003°
γ	90°
Cell volume	3805.9 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2822
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2066
Weighted residual factors for all reflections included in the refinement	0.2711
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507048.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507048.cif
51637	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507046, 1507047, 1507048 via cif-deposit CGI script.	1507048.cif