Crystallography Open Database

Information card for entry 1557335

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Coordinates	1557335.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	rctt-3[Ox1]
Formula	C116.82 H140.82 Cl8.45 O28
Calculated formula	C116.724 H141.724 Cl8.172 O28
Title of publication	Nanomolecular singlet oxygen photosensitizers based on hemiquinonoid-resorcinarenes, the fuchsonarenes.
Authors of publication	Payne, Daniel T.; Webre, Whitney A.; Gobeze, Habtom B.; Seetharaman, Sairaman; Matsushita, Yoshitaka; Karr, Paul A.; Chahal, Mandeep K.; Labuta, Jan; Jevasuwan, Wipakorn; Fukata, Naoki; Fossey, John S.; Ariga, Katsuhiko; D'Souza, Francis; Hill, Jonathan P.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	10
Pages of publication	2614 - 2620
a	14.4911 ± 0.0011 Å
b	17.0462 ± 0.0012 Å
c	27.359 ± 0.002 Å
α	72.867 ± 0.002°
β	86.978 ± 0.002°
γ	77.872 ± 0.002°
Cell volume	6313.8 ± 0.8 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2175
Residual factor for significantly intense reflections	0.1822
Weighted residual factors for significantly intense reflections	0.5018
Weighted residual factors for all reflections included in the refinement	0.5335
Goodness-of-fit parameter for all reflections included in the refinement	2.209
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
250213 (current)	2020-04-05	cif/ Updating files of 1557331, 1557332, 1557333, 1557334, 1557335, 1557336, 1557337 Original log message: Adding full bibliography for 1557331--1557337.cif.	1557335.cif
248269	2020-02-19	cif/ Adding structures of 1557331, 1557332, 1557333, 1557334, 1557335, 1557336, 1557337 via cif-deposit CGI script.	1557335.cif