Crystallography Open Database

Information card for entry 1571738

Preview

Coordinates	1571738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H73 F17 N9 O12
Calculated formula	C104 H63.9996 F16.9998 N6 O12
Title of publication	Molecular bowls for inclusion complexation of toxic anticancer drug methotrexate
Authors of publication	Karmakar, Pratik; Finnegan, Tyler J.; Rostam, Darian C.; Taneja, Sagarika; Uçar, Sefa; Hansen, Alexandar L.; Moore, Curtis E.; Hadad, Christopher M.; Pratumyot, Kornkanya; Parquette, Jon R.; Badjić, Jovica D.
Journal of publication	Chemical Science
Year of publication	2024
Journal volume	15
Journal issue	26
Pages of publication	10155 - 10163
a	25.207 ± 0.0012 Å
b	25.207 ± 0.0012 Å
c	14.984 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	8245.2 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.2652
Residual factor for significantly intense reflections	0.1611
Weighted residual factors for significantly intense reflections	0.369
Weighted residual factors for all reflections included in the refinement	0.45
Goodness-of-fit parameter for all reflections included in the refinement	1.396
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
292875 (current)	2024-07-05	cif/ Updating files of 1571738 Original log message: Adding full bibliography for 1571738.cif.	1571738.cif
292133	2024-06-01	cif/ Adding structures of 1571738 via cif-deposit CGI script.	1571738.cif