Crystallography Open Database

Information card for entry 7220636

7220635 << 7220636 >> 7220637

Preview

Coordinates	7220636.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Xcalibur
Formula	C18 H21 N4 O
Calculated formula	C18 H21 N4 O
Title of publication	Hydrate smaller than the anhydrate
Authors of publication	Zieliński, Witold; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	29
Pages of publication	5468
a	7.5684 ± 0.001 Å
b	12.432 ± 0.002 Å
c	34.803 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3274.6 ± 0.8 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	70
Hermann-Mauguin space group symbol	F d d d
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.1719
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1999
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
153119 (current)	2015-08-08	cif/ Updating files of 7220631, 7220632, 7220633, 7220634, 7220635, 7220636, 7220637, 7220638, 7220639, 7220640 Original log message: Adding full bibliography for 7220631--7220640.cif.	7220636.cif
137680	2015-06-03	cif/ Adding structures of 7220631, 7220632, 7220633, 7220634, 7220635, 7220636, 7220637, 7220638, 7220639, 7220640 via cif-deposit CGI script.	7220636.cif