Crystallography Open Database

Information card for entry 1557333

Preview

Coordinates	1557333.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	rctt-2[Ox1]
Formula	C106 H124 Cl6 O20
Calculated formula	C102.327 H119.327 Cl6.981 O20.243
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	19.6983 ± 0.0014 Å
b	20.2034 ± 0.0014 Å
c	26.3162 ± 0.0018 Å
α	90°
β	97.77 ± 0.002°
γ	90°
Cell volume	10377 ± 1.3 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1573
Residual factor for significantly intense reflections	0.1192
Weighted residual factors for significantly intense reflections	0.3589
Weighted residual factors for all reflections included in the refinement	0.3975
Goodness-of-fit parameter for all reflections included in the refinement	1.517
Diffraction radiation wavelength	0.710747 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.	1557333.cif
248269	2020-02-19	cif/ Adding structures of 1557331, 1557332, 1557333, 1557334, 1557335, 1557336, 1557337 via cif-deposit CGI script.	1557333.cif