Crystallography Open Database

Information card for entry 1504914

Preview

Coordinates	1504914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72.5 H57.5 Cl10.5 N6 O6
Calculated formula	C72.5 H57.5 Cl10.5 N6 O6
SMILES	c12ccc(=C(c3ccc(c4ccc(c(c4OC)OC)c4ccc(C(=c5ccc(c6ccc(c(c6OC)OC)c6ccc(=C(c7ccc(c8ccc1c(c8OC)OC)[nH]7)c1ccccc1)n6)n5)c1ccccc1)[nH]4)[nH]3)c1ccccc1)n2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Synthesis and guest recognition ability of 2,3-dimethoxy-1,4-phenylene-containing porphyrinoids.
Authors of publication	Ikeda, Chusaku; Sakamoto, Naoya; Nabeshima, Tatsuya
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	20
Pages of publication	4601 - 4604
a	14.85 ± 0.02 Å
b	14.88 ± 0.02 Å
c	17.5 ± 0.03 Å
α	101 ± 0.06°
β	108.81 ± 0.07°
γ	104.85 ± 0.06°
Cell volume	3376 ± 9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1782
Residual factor for significantly intense reflections	0.111
Weighted residual factors for significantly intense reflections	0.2262
Weighted residual factors for all reflections included in the refinement	0.2559
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71075 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.	1504914.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504914.cif
42458	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504914 via cif-deposit CGI script.	1504914.cif