Crystallography Open Database

Information card for entry 7217200

Preview

Coordinates	7217200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2
Calculated formula	C10 H12 N2
SMILES	c1[nH]c(CCc2ccc[nH]2)cc1
Title of publication	1D water chain stabilized by meso-expanded calix[4]pyrrole
Authors of publication	Sathish Kumar, B.; Panda, Pradeepta K.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	37
Pages of publication	8669
a	5.2963 ± 0.001 Å
b	7.4802 ± 0.0014 Å
c	11.401 ± 0.002 Å
α	90°
β	99.512 ± 0.003°
γ	90°
Cell volume	445.47 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.1278
Residual factor for significantly intense reflections	0.1198
Weighted residual factors for significantly intense reflections	0.346
Weighted residual factors for all reflections included in the refinement	0.3593
Goodness-of-fit parameter for all reflections included in the refinement	1.581
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180503 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/72.	7217200.cif
123415	2014-09-08	cif/ Updating files of 7217199, 7217200 Original log message: Adding full bibliography for 7217199--7217200.cif.	7217200.cif
120761	2014-07-25	cif/ Adding structures of 7217199, 7217200 via cif-deposit CGI script.	7217200.cif