Crystallography Open Database

Information card for entry 1507726

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Coordinates	1507726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H86 N6 Ni O3 Si
Calculated formula	C77 H87 N6 Ni O3 Si
Title of publication	Direct meso-Alkynylation of Porphyrins Doubly Assisted by Pyridyl Coordination.
Authors of publication	Anabuki, Shoma; Tokuji, Sumito; Aratani, Naoki; Osuka, Atsuhiro
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2778 - 2781
a	28.3019 ± 0.0006 Å
b	11.8093 ± 0.0002 Å
c	42.6587 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	14257.6 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.1275
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.249
Weighted residual factors for all reflections included in the refinement	0.2968
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1507726.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507726.cif
59815	2012-06-13	cif/ Adding structures of 1507726 via cif-deposit CGI script.	1507726.cif