Crystallography Open Database

Information card for entry 7705418

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Structure parameters

Formula	C Ba I N O
Calculated formula	C Ba I N O
Title of publication	Structure, polymorphism and luminescence of cyanate iodides MI(OCN) (M = Ba, Eu, and Sr).
Authors of publication	Siai, Amira; Hämmerle, Luzian; Ströbele, Markus; Enseling, David; Jüstel, Thomas; Meyer, Hans-Jürgen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	40
Pages of publication	14133 - 14139
a	8.54524 ± 0.00004 Å
b	4.74622 ± 0.00002 Å
c	11.60133 ± 0.00006 Å
α	90°
β	90°
γ	90°
Cell volume	470.522 ± 0.004 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor R(I) for significantly intense reflections	1.2922
Goodness-of-fit parameter for all reflections	1.0586
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKalpha1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7705418.cif
258846	2020-11-06	cif/ Updating files of 7705416, 7705417, 7705418, 7705419 Original log message: Adding full bibliography for 7705416--7705419.cif.	7705418.cif
256416	2020-09-15	cif/ Adding structures of 7705416, 7705417, 7705418, 7705419 via cif-deposit CGI script.	7705418.cif