Crystallography Open Database

Information card for entry 7112800

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Structure parameters

Formula	C11 H7 Cl2 N5
Calculated formula	C11 H7 Cl2 N5
Title of publication	Rosette nanotubes with 1.4 nm inner diameter from a tricyclic variant of the Lehn-Mascal G–C base.
Authors of publication	Borzsonyi, Gabor; Johnson, Ross S.; Myles, Andrew J.; Cho, Jae-Young; Yamazaki, Takeshi; Beingessner, Rachel L.; Kovalenko, Andriy; Fenniri, Hicham
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6527 - 6529
a	11.8814 ± 0.0005 Å
b	7.4778 ± 0.0004 Å
c	13.3827 ± 0.0006 Å
α	90°
β	104.075 ± 0.003°
γ	90°
Cell volume	1153.31 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112800.cif
180242	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112800.cif
112096	2014-04-29	cif/ Adding structures of 7112800 via cif-deposit CGI script.	7112800.cif