Crystallography Open Database

Information card for entry 7116263

Preview

Coordinates	7116263.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PgC3, bpy, MeCN
Chemical name	c-propylpyrogallol[4]arene, 4,4'-bipyridine, acetonitrile
Formula	C62 H67 N5 O12
Calculated formula	C62 H67 N5 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	21.1314 ± 0.0015 Å
b	15.228 ± 0.0011 Å
c	18.2607 ± 0.0013 Å
α	90°
β	110.133 ± 0.001°
γ	90°
Cell volume	5517 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7116263.cif
130913	2015-02-04	cif/ Updating files of 7116263, 7116264, 7116265, 7116266 Original log message: Adding full bibliography for 7116263--7116266.cif.	7116263.cif
129363	2015-01-06	cif/ Adding structures of 7116263, 7116264, 7116265, 7116266 via cif-deposit CGI script.	7116263.cif