Crystallography Open Database

Information card for entry 7128162

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Structure parameters

Formula	C9 H6 N O2
Calculated formula	C9 H6 N O2
Title of publication	Lithium halide ion-pair recognition with halogen bonding and chalcogen bonding heteroditopic macrocycles.
Authors of publication	Tse, Yuen Cheong; Docker, Andrew; Zhang, Zongyao; Beer, Paul D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	40
Pages of publication	4950 - 4953
a	3.8373 ± 0.001 Å
b	20.9685 ± 0.001 Å
c	9.8459 ± 0.001 Å
α	90°
β	94.765 ± 0.01°
γ	90°
Cell volume	789.5 ± 0.2 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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 all reflections	0.0459
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for all reflections	0.0755
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	1.0175
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7128162.cif
265887	2021-06-05	cif/ Updating files of 7128162, 7128163 Original log message: Adding full bibliography for 7128162--7128163.cif.	7128162.cif
264213	2021-04-16	cif/ Adding structures of 7128162, 7128163 via cif-deposit CGI script.	7128162.cif