Crystallography Open Database

Information card for entry 7224868

Preview

Coordinates	7224868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.5 H62 N6 O9.5
Calculated formula	C56 H40 N6 O4
SMILES	c1(C2=c3[nH]c(=C(c4ccc(O)cc4)c4nc(=C(c5ccc(O)cc5)c5[nH]c(C(=c6nc2cc6)c2ccc(O)cc2)cc5)cc4)cc3)ccc(O)cc1.n1ccc(/C=C/c2ccncc2)cc1
Title of publication	Supramolecular organic frameworks (SOFs) of tetrakis(4-hydroxyphenyl)porphyrin with efficient guest inclusion
Authors of publication	Roy, Sandipan; Titi, Hatem M.; Goldberg, Israel
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	3372
a	32.937 ± 0.004 Å
b	6.2835 ± 0.0005 Å
c	29.547 ± 0.003 Å
α	90°
β	119.674 ± 0.004°
γ	90°
Cell volume	5313.1 ± 1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1047
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1667
Weighted residual factors for all reflections included in the refinement	0.1813
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185293 (current)	2016-08-07	cif/ Updating files of 7224863, 7224864, 7224865, 7224866, 7224867, 7224868, 7224869 Original log message: Adding full bibliography for 7224863--7224869.cif.	7224868.cif
181971	2016-04-08	cif/ Adding structures of 7224863, 7224864, 7224865, 7224866, 7224867, 7224868, 7224869 via cif-deposit CGI script.	7224868.cif