Crystallography Open Database

Information card for entry 7116265

Preview

Coordinates	7116265.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PgC1, bpy, MeCN
Chemical name	C-methylpyrogallol[4]arene, 4,4'-bipyridine, Acetonitrile
Formula	C79 H64 N10 O12
Calculated formula	C79 H64 N10 O12
Title of publication	Engineering supramolecular organic frameworks (SOFs) of C-alkylpyrogallol[4]arene with bipyridine-based spacers.
Authors of publication	Patil, Rahul S.; Kumari, Harshita; Barnes, Charles L.; Atwood, Jerry L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	12
Pages of publication	2304 - 2307
a	21.6686 ± 0.0008 Å
b	21.6686 ± 0.0008 Å
c	15.3857 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	7224 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.218
Weighted residual factors for all reflections included in the refinement	0.2274
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180276 (current)	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 7/11/62.	7116265.cif
130913	2015-02-04	cif/ Updating files of 7116263, 7116264, 7116265, 7116266 Original log message: Adding full bibliography for 7116263--7116266.cif.	7116265.cif
129363	2015-01-06	cif/ Adding structures of 7116263, 7116264, 7116265, 7116266 via cif-deposit CGI script.	7116265.cif