Crystallography Open Database

Information card for entry 4508159

Preview

Coordinates	4508159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 F2 N6 O7 S
Calculated formula	C43 H42 F2 N6 O7 S
Title of publication	Multicomponent System of NPS-1034, an Orally Administered Lung Cancer Drug Candidate, with Sulfonic Acids and Solid State Characterization
Authors of publication	Lee, Jangmi; Park, Suzie; Yoon, Seon-Joo; Jung, Yong Woo; Byun, Youngjoo; Yuk, Soon Hong; Jeon, Min Keyong; Kang, Sung Kwon; Lee, Eun Hee
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	3958
a	11.2365 ± 0.0011 Å
b	23.197 ± 0.002 Å
c	15.3502 ± 0.0015 Å
α	90°
β	92.604 ± 0.002°
γ	90°
Cell volume	3996.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.1487
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	0.825
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
179617 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81.	4508159.cif
88863	2013-10-09	cif/ Adding structures of 4508159 via cif-deposit CGI script.	4508159.cif