Crystallography Open Database

Information card for entry 7113831

Preview

Coordinates	7113831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 N12 O10
Calculated formula	C34 H44 N12 O10
SMILES	c12c(c(c(/C=N/N=C/c3[nH]c(c(c3OC)OC)/C=N/N=C/c3c(c(c(/C=N/N=C/c4c(c(c(/C=N/N=C/2)[nH]4)OC)OC)[nH]3)OC)OC)[nH]1)OC)OC.CO.CO
Title of publication	The first liquid-crystalline, expanded porphyrins
Authors of publication	Sessler, Jonathan L.; Callaway, Wyeth; Dudek, Stephen P.; Date, Richard W.; Lynch, Vincent; Bruce, Duncan W.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	19
Pages of publication	2422 - 2423
a	7.4409 ± 0.0001 Å
b	13.4669 ± 0.0002 Å
c	19.1745 ± 0.0004 Å
α	90°
β	90.134 ± 0.0008°
γ	90°
Cell volume	1921.39 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.333
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104823
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210426 (current)	2018-09-04	cif/7/ Updating bibliography in entries 7104823, 7113831. Marking entry 7113831 as a duplicate of entry 7104823.	7113831.cif
180252	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 7/11/38.	7113831.cif
115299	2014-06-02	cif/ Adding structures of 7113831 via cif-deposit CGI script.	7113831.cif