Crystallography Open Database

Information card for entry 7209976

7209975 << 7209976 >> 7209977

Preview

Coordinates	7209976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H76 N15 O12
Calculated formula	C83 H76 N15 O12
Title of publication	Polyrotaxane frameworks containing N,N′,N′′-(4,4′,4′′-nitrilotris(4,1-phenylene))triisonicotinamide: structural and luminescent properties
Authors of publication	Tzeng, Biing-Chiau; Chao, An; Selvam, TamilSelvi; Chang, Tsung-Yi
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	26
Pages of publication	5337
a	29.174 ± 0.004 Å
b	16.934 ± 0.002 Å
c	18.119 ± 0.002 Å
α	90°
β	110.166 ± 0.002°
γ	90°
Cell volume	8402.6 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1026
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.2206
Weighted residual factors for all reflections included in the refinement	0.251
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
180430 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99.	7209976.cif
86888	2013-07-12	cif/ Adding structures of 7209972, 7209973, 7209974, 7209975, 7209976 via cif-deposit CGI script.	7209976.cif