Crystallography Open Database

Information card for entry 7240200

Preview

Coordinates	7240200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H39 Cl2 F6 N6 O8.5
Calculated formula	C40 H39 Cl2 F6 N6 O8.5
Title of publication	Invitation to Submit: The Cambridge Structural Database " A peculiar dehydration and solid-solid phase transition of the active pharmaceutical ingredient AZD9898 based on in situ single crystal-to-single crystal transformations "
Authors of publication	Pettersen, Anna; Putra, Okky Dwichandra; Light, Mark E.; Namatame, Yukiko
Journal of publication	CrystEngComm
Year of publication	2020
a	9.0757 ± 0.0003 Å
b	11.0502 ± 0.0004 Å
c	11.7199 ± 0.0005 Å
α	103.378 ± 0.003°
β	105.493 ± 0.003°
γ	104.407 ± 0.003°
Cell volume	1039.69 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Ambient diffracton pressure	101.3 kPa
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
249721 (current)	2020-03-26	cif/ Adding structures of 7240200, 7240201, 7240202 via cif-deposit CGI script.	7240200.cif