Crystallography Open Database

Information card for entry 7219368

7219367 << 7219368 >> 7219369

Preview

Coordinates	7219368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72.5 H87.5 Cl1.5 N11 O15 S4
Calculated formula	C68.5 H81.5 Cl1.5 N9 O15 S4
Title of publication	Positive and negative allosteric effects of thiacalix[4]arene-based receptors having urea and crown‒ether moieties
Authors of publication	Tomiyasu, Hirotsugu; Zhao, Jiang-Lin; Ni, Xin-Long; zeng, xi; Elsegood, Mark Robert James; Jones, Beth; Redshaw, Carl; Teat, Simon; Yamato, Takehiko
Journal of publication	RSC Adv.
Year of publication	2015
a	17.798 ± 0.001 Å
b	26.787 ± 0.0016 Å
c	32.552 ± 0.002 Å
α	90°
β	96.384 ± 0.004°
γ	90°
Cell volume	15423.1 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.265
Weighted residual factors for all reflections included in the refinement	0.2937
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7219368.cif
130084	2015-01-23	cif/ Adding structures of 7219367, 7219368 via cif-deposit CGI script.	7219368.cif