Crystallography Open Database

Information card for entry 1504913

Preview

Coordinates	1504913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H76 Cl4 N8 O8
Calculated formula	C94 H76 Cl4 N8 O8
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	22.06 ± 0.03 Å
b	12.69 ± 0.02 Å
c	29.55 ± 0.04 Å
α	90°
β	90°
γ	90°
Cell volume	8272 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1618
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.2099
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
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.	1504913.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504913.cif
42457	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504913 via cif-deposit CGI script.	1504913.cif