Crystallography Open Database

Information card for entry 7700628

Preview

Coordinates	7700628.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Spiro_fused_OxPNi
Formula	C83.2 H90.2 Cl0.6 N10 Ni O4
Calculated formula	C83.2 H90.2 Cl0.6 N10 Ni O4
Title of publication	Knock-on synthesis of tritopic calix[4]pyrrole host for enhanced anion interactions.
Authors of publication	Chahal, Mandeep K.; Labuta, Jan; Březina, Václav; Karr, Paul A.; Matsushita, Yoshitaka; Webre, Whitney A.; Payne, Daniel T.; Ariga, Katsuhiko; D'Souza, Francis; Hill, Jonathan P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	41
Pages of publication	15583 - 15596
a	18.1354 ± 0.0005 Å
b	14.6714 ± 0.0004 Å
c	32.6068 ± 0.0009 Å
α	90°
β	97.326 ± 0.001°
γ	90°
Cell volume	8604.9 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0658
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223902 (current)	2019-11-07	cif/ Updating files of 7700628 Original log message: Adding full bibliography for 7700628.cif.	7700628.cif
217226	2019-07-24	cif/ Adding structures of 7700628 via cif-deposit CGI script.	7700628.cif