Crystallography Open Database

Information card for entry 1507043

Preview

Coordinates	1507043.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(30),3,9,12,14,16(32),18,24,27(31),28-decaene-31,32-diol aniline solvate
Formula	C115 H112.5 N4.5 O12
Calculated formula	C115 H102 N4.5 O12
Title of publication	Horning-crown macrocycles: novel hybrids of calixarenes and crown ethers.
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	3261 - 3264
a	15.8459 ± 0.0002 Å
b	16.8743 ± 0.0003 Å
c	19.5577 ± 0.0004 Å
α	71.975 ± 0.001°
β	75.676 ± 0.001°
γ	72.658 ± 0.001°
Cell volume	4676.92 ± 0.14 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.2074
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
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.	1507043.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507043.cif
51636	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507042, 1507043, 1507044, 1507045 via cif-deposit CGI script.	1507043.cif