Crystallography Open Database

Information card for entry 7116266

Preview

Coordinates	7116266.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PgC3, bpa, Acetone, MeCN
Chemical name	c-pyrogallol[4]arene, 1,2-Bis(4-pyridyl)acetylene, Acetone, acetonitrile
Formula	C85 H73 N9 O13
Calculated formula	C85 H70 N9 O13
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	20.8301 ± 0.0009 Å
b	12.6507 ± 0.0006 Å
c	29.0453 ± 0.0013 Å
α	90°
β	107.332 ± 0.002°
γ	90°
Cell volume	7306.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7116266.cif
130913	2015-02-04	cif/ Updating files of 7116263, 7116264, 7116265, 7116266 Original log message: Adding full bibliography for 7116263--7116266.cif.	7116266.cif
129363	2015-01-06	cif/ Adding structures of 7116263, 7116264, 7116265, 7116266 via cif-deposit CGI script.	7116266.cif